Investigation of intermetallics and semiconductors and possible application in renewable energy sources

Link to this page

info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/171001/RS//

Investigation of intermetallics and semiconductors and possible application in renewable energy sources (en)
Истраживање интерметалика и полупроводника и могућа примена у обновљивим изворима енергије (sr)
Istraživanje intermetalika i poluprovodnika i moguća primena u obnovljivim izvorima energije (sr_RS)
Authors

Publications

Origin of photocatalytic activity enhancement in Pd/Pt-deposited anatase N-TiO2-experimental insights and DFT study of the (001) surface

Batalović, Katarina; Radaković, Jana; Bundaleski, Nenad; Rakočević, Zlatko Lj.; Pašti, Igor A.; Skorodumova, Natalia V.; Rangel, Carmen Mireya

(2020)

TY  - JOUR
AU  - Batalović, Katarina
AU  - Radaković, Jana
AU  - Bundaleski, Nenad
AU  - Rakočević, Zlatko Lj.
AU  - Pašti, Igor A.
AU  - Skorodumova, Natalia V.
AU  - Rangel, Carmen Mireya
PY  - 2020
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/9620
AB  - In pursuit of the ideal photocatalyst, cheap and stable semiconductor TiO2 is considered to be a good choice if one is able to reduce its band gap and decrease the recombination rate of charge carriers. The approach that offers such improvements for energy conversion applications is the modification of TiO2 with nitrogen and noble metals. However, the origin of these improvements and possibilities for further design of single-atom catalysts are not always straightforward. To shed light on the atomic-scale picture, we modeled the nitrogen-doped (001) anatase TiO2 surface as a support for palladium and platinum single-atom deposition. The thermodynamics of various synthesis routes for Pd/Pt deposition and nitrogen doping is considered based on density functional theory (DFT)-calculated energies, highlighting the effect of nitrogen doping on metal dimer formation and metal-support interaction. XPS analysis of the valence band of the modified TiO2 nanocrystals, and the calculated charge transfer and electronic structure of single-atom catalysts supported on the (001) anatase TiO2 surface provide an insight into modifications occurring in the valence zone of TiO2 due to nitrogen doping and Pd/Pt deposition at the surface. DFT results also show that substitutional nitrogen doping significantly increases metal-support interaction, while interstitial nitrogen doping promotes only Pt-support interaction. © the Owner Societies.
T2  - Physical Chemistry Chemical Physics
T1  - Origin of photocatalytic activity enhancement in Pd/Pt-deposited anatase N-TiO2-experimental insights and DFT study of the (001) surface
VL  - 22
IS  - 33
SP  - 18536
EP  - 18547
DO  - 10.1039/d0cp03186k
ER  - 
@article{
author = "Batalović, Katarina and Radaković, Jana and Bundaleski, Nenad and Rakočević, Zlatko Lj. and Pašti, Igor A. and Skorodumova, Natalia V. and Rangel, Carmen Mireya",
year = "2020",
abstract = "In pursuit of the ideal photocatalyst, cheap and stable semiconductor TiO2 is considered to be a good choice if one is able to reduce its band gap and decrease the recombination rate of charge carriers. The approach that offers such improvements for energy conversion applications is the modification of TiO2 with nitrogen and noble metals. However, the origin of these improvements and possibilities for further design of single-atom catalysts are not always straightforward. To shed light on the atomic-scale picture, we modeled the nitrogen-doped (001) anatase TiO2 surface as a support for palladium and platinum single-atom deposition. The thermodynamics of various synthesis routes for Pd/Pt deposition and nitrogen doping is considered based on density functional theory (DFT)-calculated energies, highlighting the effect of nitrogen doping on metal dimer formation and metal-support interaction. XPS analysis of the valence band of the modified TiO2 nanocrystals, and the calculated charge transfer and electronic structure of single-atom catalysts supported on the (001) anatase TiO2 surface provide an insight into modifications occurring in the valence zone of TiO2 due to nitrogen doping and Pd/Pt deposition at the surface. DFT results also show that substitutional nitrogen doping significantly increases metal-support interaction, while interstitial nitrogen doping promotes only Pt-support interaction. © the Owner Societies.",
journal = "Physical Chemistry Chemical Physics",
title = "Origin of photocatalytic activity enhancement in Pd/Pt-deposited anatase N-TiO2-experimental insights and DFT study of the (001) surface",
volume = "22",
number = "33",
pages = "18536-18547",
doi = "10.1039/d0cp03186k"
}
Batalović, K., Radaković, J., Bundaleski, N., Rakočević, Z. Lj., Pašti, I. A., Skorodumova, N. V.,& Rangel, C. M.. (2020). Origin of photocatalytic activity enhancement in Pd/Pt-deposited anatase N-TiO2-experimental insights and DFT study of the (001) surface. in Physical Chemistry Chemical Physics, 22(33), 18536-18547.
https://doi.org/10.1039/d0cp03186k
Batalović K, Radaković J, Bundaleski N, Rakočević ZL, Pašti IA, Skorodumova NV, Rangel CM. Origin of photocatalytic activity enhancement in Pd/Pt-deposited anatase N-TiO2-experimental insights and DFT study of the (001) surface. in Physical Chemistry Chemical Physics. 2020;22(33):18536-18547.
doi:10.1039/d0cp03186k .
Batalović, Katarina, Radaković, Jana, Bundaleski, Nenad, Rakočević, Zlatko Lj., Pašti, Igor A., Skorodumova, Natalia V., Rangel, Carmen Mireya, "Origin of photocatalytic activity enhancement in Pd/Pt-deposited anatase N-TiO2-experimental insights and DFT study of the (001) surface" in Physical Chemistry Chemical Physics, 22, no. 33 (2020):18536-18547,
https://doi.org/10.1039/d0cp03186k . .
1

Ab initio calculations of the optical and electronic properties of Bi2WO6 doped with Mo, Cr, Fe, and Zn on the W–lattice site

Koteski, Vasil J.; Belošević-Čavor, Jelena; Ivanovski, Valentin N.; Umićević, Ana; Toprek, Dragan

(2020)

TY  - JOUR
AU  - Koteski, Vasil J.
AU  - Belošević-Čavor, Jelena
AU  - Ivanovski, Valentin N.
AU  - Umićević, Ana
AU  - Toprek, Dragan
PY  - 2020
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8889
AB  - Substitutionally doped Bi2W1-xMxO6 (M = Mo, Cr, Fe, Zn; x = 0.125, 0,25, 0.5) is investigated using the density functional theory (DFT). For all the investigated transition metal dopants, the optical properties in the visible light range are improved over the undoped Bi2WO6. Irrespective of concentration, the lattice relaxation around the dopants is constrained to the first coordination shell. Mo, Fe, and Cr introduce localized defect states in the band gap, contributing to band gap narrowing. The localized states are hybridized between the impurity d–bands and host W 5d–and O 2p–states. Zn facilitates the reduction of the band gap by inducing a shift of the states near the top of the valence band toward higher energies. Our results suggest that Zn doping on the W lattice site may improve the photocatalytic properties of Bi2WO6 more than the other dopants.
T2  - Applied Surface Science
T1  - Ab initio calculations of the optical and electronic properties of Bi2WO6 doped with Mo, Cr, Fe, and Zn on the W–lattice site
VL  - 515
SP  - 146036
DO  - 10.1016/j.apsusc.2020.146036
ER  - 
@article{
author = "Koteski, Vasil J. and Belošević-Čavor, Jelena and Ivanovski, Valentin N. and Umićević, Ana and Toprek, Dragan",
year = "2020",
abstract = "Substitutionally doped Bi2W1-xMxO6 (M = Mo, Cr, Fe, Zn; x = 0.125, 0,25, 0.5) is investigated using the density functional theory (DFT). For all the investigated transition metal dopants, the optical properties in the visible light range are improved over the undoped Bi2WO6. Irrespective of concentration, the lattice relaxation around the dopants is constrained to the first coordination shell. Mo, Fe, and Cr introduce localized defect states in the band gap, contributing to band gap narrowing. The localized states are hybridized between the impurity d–bands and host W 5d–and O 2p–states. Zn facilitates the reduction of the band gap by inducing a shift of the states near the top of the valence band toward higher energies. Our results suggest that Zn doping on the W lattice site may improve the photocatalytic properties of Bi2WO6 more than the other dopants.",
journal = "Applied Surface Science",
title = "Ab initio calculations of the optical and electronic properties of Bi2WO6 doped with Mo, Cr, Fe, and Zn on the W–lattice site",
volume = "515",
pages = "146036",
doi = "10.1016/j.apsusc.2020.146036"
}
Koteski, V. J., Belošević-Čavor, J., Ivanovski, V. N., Umićević, A.,& Toprek, D.. (2020). Ab initio calculations of the optical and electronic properties of Bi2WO6 doped with Mo, Cr, Fe, and Zn on the W–lattice site. in Applied Surface Science, 515, 146036.
https://doi.org/10.1016/j.apsusc.2020.146036
Koteski VJ, Belošević-Čavor J, Ivanovski VN, Umićević A, Toprek D. Ab initio calculations of the optical and electronic properties of Bi2WO6 doped with Mo, Cr, Fe, and Zn on the W–lattice site. in Applied Surface Science. 2020;515:146036.
doi:10.1016/j.apsusc.2020.146036 .
Koteski, Vasil J., Belošević-Čavor, Jelena, Ivanovski, Valentin N., Umićević, Ana, Toprek, Dragan, "Ab initio calculations of the optical and electronic properties of Bi2WO6 doped with Mo, Cr, Fe, and Zn on the W–lattice site" in Applied Surface Science, 515 (2020):146036,
https://doi.org/10.1016/j.apsusc.2020.146036 . .
5
3
4

Influence of Defects on the Stability and Hydrogen‐Sorption Behavior of Mg‐Based Hydrides

Grbović-Novaković, Jasmina; Novaković, Nikola; Kurko, Sandra V.; Milošević Govedarović, Sanja S.; Pantić, Tijana; Paskaš Mamula, Bojana; Batalović, Katarina; Radaković, Jana; Rmuš, Jelena; Shelyapina, Marina; Skryabina, Nataliya; de Rango, Patricia; Fruchart, Daniel

(2019)

TY  - JOUR
AU  - Grbović-Novaković, Jasmina
AU  - Novaković, Nikola
AU  - Kurko, Sandra V.
AU  - Milošević Govedarović, Sanja S.
AU  - Pantić, Tijana
AU  - Paskaš Mamula, Bojana
AU  - Batalović, Katarina
AU  - Radaković, Jana
AU  - Rmuš, Jelena
AU  - Shelyapina, Marina
AU  - Skryabina, Nataliya
AU  - de Rango, Patricia
AU  - Fruchart, Daniel
PY  - 2019
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8161
AB  - This review deals with the destabilization methods for improvement of storage properties of metal hydrides. Both theoretical and experimental approaches were used to point out the influence of various types of defects on structure and stability of hydrides. As a case study, Mg, and Ni based hydrides has been investigated. Theoretical studies, mainly carried out within various implementations of DFT, are a powerful tool to study mostly MgH 2 based materials. By providing an insight on metal-hydrogen bonding that governs both thermodynamics and hydrogen kinetics, they allow us to describe phenomena to which experimental methods have a limited access or do not have it at all: to follow the hydrogen sorption reaction on a specific metal surface and hydrogen induced phase transformations, to describe structure of phase boundaries or to explain the impact of defects or various additives on MgH 2 stability and hydrogen sorption kinetics. In several cases theoretical calculations reveal themselves as being able to predict new properties of materials, including the ways to modify Mg or MgH 2 that would lead to better characteristics in terms of hydrogen storage. The influence of ion irradiation and mechanical milling with and without additives has been discussed. Ion irradiation is the way to introduce a well-defined concentration of defects (Frankel pairs) at the surface and sub-surface layers of a material. Defects at the surface play the main role in sorption reaction since they enhance the dissociation of hydrogen. On the other hand, ball-milling introduce defects through the entire sample volume, refine the structure and thus decrease the path for hydrogen diffusion. Two Severe Plastic Deformation techniques were used to better understand the hydrogenation/dehydrogenation kinetics of Mg- and Mg 2 Ni-based alloys: Equal-Angular-Channel-Pressing and Fast-Forging. Successive ECAP passes leads to refinement of the microstructure of AZ31 ingots and to instalment therein of high densities of defects. Depending on mode, number and temperature of ECAP passes, the H-sorption kinetics have been improved satisfactorily without any additive for mass H-storage applications considering the relative speed of the shaping procedure. A qualitative understanding of the kinetic advanced principles has been built. Fast-Forging was used for a “quasi-instantaneous” synthesis of Mg/Mg 2 Ni-based composites. Hydrogenation of the as-received almost bi-phased materials remains rather slow as generally observed elsewhere, whatever are multiple and different techniques used to deliver the composite alloys. However, our preliminary results suggest that a synergic hydrogenation / dehydrogenation process should assist hydrogen transfers from Mg/Mg 2 Ni on one side to MgH 2 /Mg 2 NiH 4 on the other side via the rather stable a-Mg 2 NiH 0.3 , acting as in-situ catalyser. © 2019 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
T2  - ChemPhysChem
T1  - Influence of Defects on the Stability and Hydrogen‐Sorption Behavior of Mg‐Based Hydrides
VL  - 20
IS  - 10
SP  - 1216
EP  - 1247
DO  - 10.1002/cphc.201801125
ER  - 
@article{
author = "Grbović-Novaković, Jasmina and Novaković, Nikola and Kurko, Sandra V. and Milošević Govedarović, Sanja S. and Pantić, Tijana and Paskaš Mamula, Bojana and Batalović, Katarina and Radaković, Jana and Rmuš, Jelena and Shelyapina, Marina and Skryabina, Nataliya and de Rango, Patricia and Fruchart, Daniel",
year = "2019",
abstract = "This review deals with the destabilization methods for improvement of storage properties of metal hydrides. Both theoretical and experimental approaches were used to point out the influence of various types of defects on structure and stability of hydrides. As a case study, Mg, and Ni based hydrides has been investigated. Theoretical studies, mainly carried out within various implementations of DFT, are a powerful tool to study mostly MgH 2 based materials. By providing an insight on metal-hydrogen bonding that governs both thermodynamics and hydrogen kinetics, they allow us to describe phenomena to which experimental methods have a limited access or do not have it at all: to follow the hydrogen sorption reaction on a specific metal surface and hydrogen induced phase transformations, to describe structure of phase boundaries or to explain the impact of defects or various additives on MgH 2 stability and hydrogen sorption kinetics. In several cases theoretical calculations reveal themselves as being able to predict new properties of materials, including the ways to modify Mg or MgH 2 that would lead to better characteristics in terms of hydrogen storage. The influence of ion irradiation and mechanical milling with and without additives has been discussed. Ion irradiation is the way to introduce a well-defined concentration of defects (Frankel pairs) at the surface and sub-surface layers of a material. Defects at the surface play the main role in sorption reaction since they enhance the dissociation of hydrogen. On the other hand, ball-milling introduce defects through the entire sample volume, refine the structure and thus decrease the path for hydrogen diffusion. Two Severe Plastic Deformation techniques were used to better understand the hydrogenation/dehydrogenation kinetics of Mg- and Mg 2 Ni-based alloys: Equal-Angular-Channel-Pressing and Fast-Forging. Successive ECAP passes leads to refinement of the microstructure of AZ31 ingots and to instalment therein of high densities of defects. Depending on mode, number and temperature of ECAP passes, the H-sorption kinetics have been improved satisfactorily without any additive for mass H-storage applications considering the relative speed of the shaping procedure. A qualitative understanding of the kinetic advanced principles has been built. Fast-Forging was used for a “quasi-instantaneous” synthesis of Mg/Mg 2 Ni-based composites. Hydrogenation of the as-received almost bi-phased materials remains rather slow as generally observed elsewhere, whatever are multiple and different techniques used to deliver the composite alloys. However, our preliminary results suggest that a synergic hydrogenation / dehydrogenation process should assist hydrogen transfers from Mg/Mg 2 Ni on one side to MgH 2 /Mg 2 NiH 4 on the other side via the rather stable a-Mg 2 NiH 0.3 , acting as in-situ catalyser. © 2019 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim",
journal = "ChemPhysChem",
title = "Influence of Defects on the Stability and Hydrogen‐Sorption Behavior of Mg‐Based Hydrides",
volume = "20",
number = "10",
pages = "1216-1247",
doi = "10.1002/cphc.201801125"
}
Grbović-Novaković, J., Novaković, N., Kurko, S. V., Milošević Govedarović, S. S., Pantić, T., Paskaš Mamula, B., Batalović, K., Radaković, J., Rmuš, J., Shelyapina, M., Skryabina, N., de Rango, P.,& Fruchart, D.. (2019). Influence of Defects on the Stability and Hydrogen‐Sorption Behavior of Mg‐Based Hydrides. in ChemPhysChem, 20(10), 1216-1247.
https://doi.org/10.1002/cphc.201801125
Grbović-Novaković J, Novaković N, Kurko SV, Milošević Govedarović SS, Pantić T, Paskaš Mamula B, Batalović K, Radaković J, Rmuš J, Shelyapina M, Skryabina N, de Rango P, Fruchart D. Influence of Defects on the Stability and Hydrogen‐Sorption Behavior of Mg‐Based Hydrides. in ChemPhysChem. 2019;20(10):1216-1247.
doi:10.1002/cphc.201801125 .
Grbović-Novaković, Jasmina, Novaković, Nikola, Kurko, Sandra V., Milošević Govedarović, Sanja S., Pantić, Tijana, Paskaš Mamula, Bojana, Batalović, Katarina, Radaković, Jana, Rmuš, Jelena, Shelyapina, Marina, Skryabina, Nataliya, de Rango, Patricia, Fruchart, Daniel, "Influence of Defects on the Stability and Hydrogen‐Sorption Behavior of Mg‐Based Hydrides" in ChemPhysChem, 20, no. 10 (2019):1216-1247,
https://doi.org/10.1002/cphc.201801125 . .
1
6
6
6

Influence of Defects on the Stability and Hydrogen‐Sorption Behavior of Mg‐Based Hydrides

Grbović-Novaković, Jasmina; Novaković, Nikola; Kurko, Sandra V.; Milošević Govedarović, Sanja S.; Pantić, Tijana; Paskaš Mamula, Bojana; Batalović, Katarina; Radaković, Jana; Rmuš, Jelena; Shelyapina, Marina; Skryabina, Nataliya; de Rango, Patricia; Fruchart, Daniel

(2019)

TY  - JOUR
AU  - Grbović-Novaković, Jasmina
AU  - Novaković, Nikola
AU  - Kurko, Sandra V.
AU  - Milošević Govedarović, Sanja S.
AU  - Pantić, Tijana
AU  - Paskaš Mamula, Bojana
AU  - Batalović, Katarina
AU  - Radaković, Jana
AU  - Rmuš, Jelena
AU  - Shelyapina, Marina
AU  - Skryabina, Nataliya
AU  - de Rango, Patricia
AU  - Fruchart, Daniel
PY  - 2019
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8169
AB  - This review deals with the destabilization methods for improvement of storage properties of metal hydrides. Both theoretical and experimental approaches were used to point out the influence of various types of defects on structure and stability of hydrides. As a case study, Mg, and Ni based hydrides has been investigated. Theoretical studies, mainly carried out within various implementations of DFT, are a powerful tool to study mostly MgH 2 based materials. By providing an insight on metal-hydrogen bonding that governs both thermodynamics and hydrogen kinetics, they allow us to describe phenomena to which experimental methods have a limited access or do not have it at all: to follow the hydrogen sorption reaction on a specific metal surface and hydrogen induced phase transformations, to describe structure of phase boundaries or to explain the impact of defects or various additives on MgH 2 stability and hydrogen sorption kinetics. In several cases theoretical calculations reveal themselves as being able to predict new properties of materials, including the ways to modify Mg or MgH 2 that would lead to better characteristics in terms of hydrogen storage. The influence of ion irradiation and mechanical milling with and without additives has been discussed. Ion irradiation is the way to introduce a well-defined concentration of defects (Frankel pairs) at the surface and sub-surface layers of a material. Defects at the surface play the main role in sorption reaction since they enhance the dissociation of hydrogen. On the other hand, ball-milling introduce defects through the entire sample volume, refine the structure and thus decrease the path for hydrogen diffusion. Two Severe Plastic Deformation techniques were used to better understand the hydrogenation/dehydrogenation kinetics of Mg- and Mg 2 Ni-based alloys: Equal-Angular-Channel-Pressing and Fast-Forging. Successive ECAP passes leads to refinement of the microstructure of AZ31 ingots and to instalment therein of high densities of defects. Depending on mode, number and temperature of ECAP passes, the H-sorption kinetics have been improved satisfactorily without any additive for mass H-storage applications considering the relative speed of the shaping procedure. A qualitative understanding of the kinetic advanced principles has been built. Fast-Forging was used for a “quasi-instantaneous” synthesis of Mg/Mg 2 Ni-based composites. Hydrogenation of the as-received almost bi-phased materials remains rather slow as generally observed elsewhere, whatever are multiple and different techniques used to deliver the composite alloys. However, our preliminary results suggest that a synergic hydrogenation / dehydrogenation process should assist hydrogen transfers from Mg/Mg 2 Ni on one side to MgH 2 /Mg 2 NiH 4 on the other side via the rather stable a-Mg 2 NiH 0.3 , acting as in-situ catalyser. © 2019 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
T2  - ChemPhysChem
T1  - Influence of Defects on the Stability and Hydrogen‐Sorption Behavior of Mg‐Based Hydrides
VL  - 20
IS  - 10
SP  - 1216
EP  - 1247
DO  - 10.1002/cphc.201801125
ER  - 
@article{
author = "Grbović-Novaković, Jasmina and Novaković, Nikola and Kurko, Sandra V. and Milošević Govedarović, Sanja S. and Pantić, Tijana and Paskaš Mamula, Bojana and Batalović, Katarina and Radaković, Jana and Rmuš, Jelena and Shelyapina, Marina and Skryabina, Nataliya and de Rango, Patricia and Fruchart, Daniel",
year = "2019",
abstract = "This review deals with the destabilization methods for improvement of storage properties of metal hydrides. Both theoretical and experimental approaches were used to point out the influence of various types of defects on structure and stability of hydrides. As a case study, Mg, and Ni based hydrides has been investigated. Theoretical studies, mainly carried out within various implementations of DFT, are a powerful tool to study mostly MgH 2 based materials. By providing an insight on metal-hydrogen bonding that governs both thermodynamics and hydrogen kinetics, they allow us to describe phenomena to which experimental methods have a limited access or do not have it at all: to follow the hydrogen sorption reaction on a specific metal surface and hydrogen induced phase transformations, to describe structure of phase boundaries or to explain the impact of defects or various additives on MgH 2 stability and hydrogen sorption kinetics. In several cases theoretical calculations reveal themselves as being able to predict new properties of materials, including the ways to modify Mg or MgH 2 that would lead to better characteristics in terms of hydrogen storage. The influence of ion irradiation and mechanical milling with and without additives has been discussed. Ion irradiation is the way to introduce a well-defined concentration of defects (Frankel pairs) at the surface and sub-surface layers of a material. Defects at the surface play the main role in sorption reaction since they enhance the dissociation of hydrogen. On the other hand, ball-milling introduce defects through the entire sample volume, refine the structure and thus decrease the path for hydrogen diffusion. Two Severe Plastic Deformation techniques were used to better understand the hydrogenation/dehydrogenation kinetics of Mg- and Mg 2 Ni-based alloys: Equal-Angular-Channel-Pressing and Fast-Forging. Successive ECAP passes leads to refinement of the microstructure of AZ31 ingots and to instalment therein of high densities of defects. Depending on mode, number and temperature of ECAP passes, the H-sorption kinetics have been improved satisfactorily without any additive for mass H-storage applications considering the relative speed of the shaping procedure. A qualitative understanding of the kinetic advanced principles has been built. Fast-Forging was used for a “quasi-instantaneous” synthesis of Mg/Mg 2 Ni-based composites. Hydrogenation of the as-received almost bi-phased materials remains rather slow as generally observed elsewhere, whatever are multiple and different techniques used to deliver the composite alloys. However, our preliminary results suggest that a synergic hydrogenation / dehydrogenation process should assist hydrogen transfers from Mg/Mg 2 Ni on one side to MgH 2 /Mg 2 NiH 4 on the other side via the rather stable a-Mg 2 NiH 0.3 , acting as in-situ catalyser. © 2019 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim",
journal = "ChemPhysChem",
title = "Influence of Defects on the Stability and Hydrogen‐Sorption Behavior of Mg‐Based Hydrides",
volume = "20",
number = "10",
pages = "1216-1247",
doi = "10.1002/cphc.201801125"
}
Grbović-Novaković, J., Novaković, N., Kurko, S. V., Milošević Govedarović, S. S., Pantić, T., Paskaš Mamula, B., Batalović, K., Radaković, J., Rmuš, J., Shelyapina, M., Skryabina, N., de Rango, P.,& Fruchart, D.. (2019). Influence of Defects on the Stability and Hydrogen‐Sorption Behavior of Mg‐Based Hydrides. in ChemPhysChem, 20(10), 1216-1247.
https://doi.org/10.1002/cphc.201801125
Grbović-Novaković J, Novaković N, Kurko SV, Milošević Govedarović SS, Pantić T, Paskaš Mamula B, Batalović K, Radaković J, Rmuš J, Shelyapina M, Skryabina N, de Rango P, Fruchart D. Influence of Defects on the Stability and Hydrogen‐Sorption Behavior of Mg‐Based Hydrides. in ChemPhysChem. 2019;20(10):1216-1247.
doi:10.1002/cphc.201801125 .
Grbović-Novaković, Jasmina, Novaković, Nikola, Kurko, Sandra V., Milošević Govedarović, Sanja S., Pantić, Tijana, Paskaš Mamula, Bojana, Batalović, Katarina, Radaković, Jana, Rmuš, Jelena, Shelyapina, Marina, Skryabina, Nataliya, de Rango, Patricia, Fruchart, Daniel, "Influence of Defects on the Stability and Hydrogen‐Sorption Behavior of Mg‐Based Hydrides" in ChemPhysChem, 20, no. 10 (2019):1216-1247,
https://doi.org/10.1002/cphc.201801125 . .
1
6
6
6

Controllable synthesis of Fe3O4-wollastonite adsorbents for efficient heavy metal ions/oxyanions removal

Rusmirović, Jelena D.; Obradović, Nina; Perendija, Jovana; Umićević, Ana; Kapidžić, Ana; Vlahović, Branislav; Pavlović, Vera P.; Marinković, Aleksandar D.; Pavlović, Vladimir B.

(2019)

TY  - JOUR
AU  - Rusmirović, Jelena D.
AU  - Obradović, Nina
AU  - Perendija, Jovana
AU  - Umićević, Ana
AU  - Kapidžić, Ana
AU  - Vlahović, Branislav
AU  - Pavlović, Vera P.
AU  - Marinković, Aleksandar D.
AU  - Pavlović, Vladimir B.
PY  - 2019
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8096
AB  - Iron oxide, in the form of magnetite (MG)–functionalized porous wollastonite (WL), was used as an adsorbent for heavy metal ions (cadmium and nickel) and oxyanions (chromate and phosphate) removal from water. The porous WL was synthesized from calcium carbonate and siloxane by controlled sintering process using low molecular weight submicrosized poly(methyl methacrylate) as a pore-forming agent. The precipitation of MG nanoparticles was carried out directly by a polyol-medium solvothermal method or via branched amino/carboxylic acid cross-linker by solvent/nonsolvent method producing WL/MG and WL-?-APS/MG adsorbents, respectively. The structure/properties of MG functionalized WL was confirmed by applying FTIR, Raman, XRD, Mössbauer, and SEM analysis. Higher adsorption capacities of 73.126, 66.144, 64.168, and 63.456 mg g -1 for WL-?-APS/MG in relation to WL/MG of 55.450, 52.019, 48.132, and 47.382 mg g -1 for Cd 2+ , Ni 2+ , phosphate, and chromate, respectively, were obtained using nonlinear Langmuir model fitting. Adsorption phenomena were analyzed using monolayer statistical physics model for single adsorption with one energy. Kinetic study showed exceptionally higher pseudo-second-order rate constants for WL-?-APS/MG, e.g., 1.17–13.4 times, with respect to WL/MG indicating importance of both WL surface modification and controllable precipitation of MG on WL-?-APS. © 2019, Springer-Verlag GmbH Germany, part of Springer Nature.
T2  - Environmental Science and Pollution Research
T1  - Controllable synthesis of Fe3O4-wollastonite adsorbents for efficient heavy metal ions/oxyanions removal
VL  - 26
IS  - 12
SP  - 12379
EP  - 12398
DO  - 10.1007/s11356-019-04625-0
ER  - 
@article{
author = "Rusmirović, Jelena D. and Obradović, Nina and Perendija, Jovana and Umićević, Ana and Kapidžić, Ana and Vlahović, Branislav and Pavlović, Vera P. and Marinković, Aleksandar D. and Pavlović, Vladimir B.",
year = "2019",
abstract = "Iron oxide, in the form of magnetite (MG)–functionalized porous wollastonite (WL), was used as an adsorbent for heavy metal ions (cadmium and nickel) and oxyanions (chromate and phosphate) removal from water. The porous WL was synthesized from calcium carbonate and siloxane by controlled sintering process using low molecular weight submicrosized poly(methyl methacrylate) as a pore-forming agent. The precipitation of MG nanoparticles was carried out directly by a polyol-medium solvothermal method or via branched amino/carboxylic acid cross-linker by solvent/nonsolvent method producing WL/MG and WL-?-APS/MG adsorbents, respectively. The structure/properties of MG functionalized WL was confirmed by applying FTIR, Raman, XRD, Mössbauer, and SEM analysis. Higher adsorption capacities of 73.126, 66.144, 64.168, and 63.456 mg g -1 for WL-?-APS/MG in relation to WL/MG of 55.450, 52.019, 48.132, and 47.382 mg g -1 for Cd 2+ , Ni 2+ , phosphate, and chromate, respectively, were obtained using nonlinear Langmuir model fitting. Adsorption phenomena were analyzed using monolayer statistical physics model for single adsorption with one energy. Kinetic study showed exceptionally higher pseudo-second-order rate constants for WL-?-APS/MG, e.g., 1.17–13.4 times, with respect to WL/MG indicating importance of both WL surface modification and controllable precipitation of MG on WL-?-APS. © 2019, Springer-Verlag GmbH Germany, part of Springer Nature.",
journal = "Environmental Science and Pollution Research",
title = "Controllable synthesis of Fe3O4-wollastonite adsorbents for efficient heavy metal ions/oxyanions removal",
volume = "26",
number = "12",
pages = "12379-12398",
doi = "10.1007/s11356-019-04625-0"
}
Rusmirović, J. D., Obradović, N., Perendija, J., Umićević, A., Kapidžić, A., Vlahović, B., Pavlović, V. P., Marinković, A. D.,& Pavlović, V. B.. (2019). Controllable synthesis of Fe3O4-wollastonite adsorbents for efficient heavy metal ions/oxyanions removal. in Environmental Science and Pollution Research, 26(12), 12379-12398.
https://doi.org/10.1007/s11356-019-04625-0
Rusmirović JD, Obradović N, Perendija J, Umićević A, Kapidžić A, Vlahović B, Pavlović VP, Marinković AD, Pavlović VB. Controllable synthesis of Fe3O4-wollastonite adsorbents for efficient heavy metal ions/oxyanions removal. in Environmental Science and Pollution Research. 2019;26(12):12379-12398.
doi:10.1007/s11356-019-04625-0 .
Rusmirović, Jelena D., Obradović, Nina, Perendija, Jovana, Umićević, Ana, Kapidžić, Ana, Vlahović, Branislav, Pavlović, Vera P., Marinković, Aleksandar D., Pavlović, Vladimir B., "Controllable synthesis of Fe3O4-wollastonite adsorbents for efficient heavy metal ions/oxyanions removal" in Environmental Science and Pollution Research, 26, no. 12 (2019):12379-12398,
https://doi.org/10.1007/s11356-019-04625-0 . .
1
4
6

Controllable synthesis of Fe3O4-wollastonite adsorbents for efficient heavy metal ions/oxyanions removal

Rusmirović, Jelena D.; Obradović, Nina; Perendija, Jovana; Umićević, Ana; Kapidžić, Ana; Vlahović, Branislav; Pavlović, Vera P.; Marinković, Aleksandar D.; Pavlović, Vladimir B.

(2019)

TY  - JOUR
AU  - Rusmirović, Jelena D.
AU  - Obradović, Nina
AU  - Perendija, Jovana
AU  - Umićević, Ana
AU  - Kapidžić, Ana
AU  - Vlahović, Branislav
AU  - Pavlović, Vera P.
AU  - Marinković, Aleksandar D.
AU  - Pavlović, Vladimir B.
PY  - 2019
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8101
AB  - Iron oxide, in the form of magnetite (MG)–functionalized porous wollastonite (WL), was used as an adsorbent for heavy metal ions (cadmium and nickel) and oxyanions (chromate and phosphate) removal from water. The porous WL was synthesized from calcium carbonate and siloxane by controlled sintering process using low molecular weight submicrosized poly(methyl methacrylate) as a pore-forming agent. The precipitation of MG nanoparticles was carried out directly by a polyol-medium solvothermal method or via branched amino/carboxylic acid cross-linker by solvent/nonsolvent method producing WL/MG and WL-γ-APS/MG adsorbents, respectively. The structure/properties of MG functionalized WL was confirmed by applying FTIR, Raman, XRD, Mössbauer, and SEM analysis. Higher adsorption capacities of 73.126, 66.144, 64.168, and 63.456 mg g−1 for WL-γ-APS/MG in relation to WL/MG of 55.450, 52.019, 48.132, and 47.382 mg g−1 for Cd2+, Ni2+, phosphate, and chromate, respectively, were obtained using nonlinear Langmuir model fitting. Adsorption phenomena were analyzed using monolayer statistical physics model for single adsorption with one energy. Kinetic study showed exceptionally higher pseudo-second-order rate constants for WL-γ-APS/MG, e.g., 1.17–13.4 times, with respect to WL/MG indicating importance of both WL surface modification and controllable precipitation of MG on WL-γ-APS.
T2  - Environmental Science and Pollution Research
T1  - Controllable synthesis of Fe3O4-wollastonite adsorbents for efficient heavy metal ions/oxyanions removal
VL  - 26
IS  - 12
SP  - 12379
EP  - 12398
DO  - 10.1007/s11356-019-04625-0
ER  - 
@article{
author = "Rusmirović, Jelena D. and Obradović, Nina and Perendija, Jovana and Umićević, Ana and Kapidžić, Ana and Vlahović, Branislav and Pavlović, Vera P. and Marinković, Aleksandar D. and Pavlović, Vladimir B.",
year = "2019",
abstract = "Iron oxide, in the form of magnetite (MG)–functionalized porous wollastonite (WL), was used as an adsorbent for heavy metal ions (cadmium and nickel) and oxyanions (chromate and phosphate) removal from water. The porous WL was synthesized from calcium carbonate and siloxane by controlled sintering process using low molecular weight submicrosized poly(methyl methacrylate) as a pore-forming agent. The precipitation of MG nanoparticles was carried out directly by a polyol-medium solvothermal method or via branched amino/carboxylic acid cross-linker by solvent/nonsolvent method producing WL/MG and WL-γ-APS/MG adsorbents, respectively. The structure/properties of MG functionalized WL was confirmed by applying FTIR, Raman, XRD, Mössbauer, and SEM analysis. Higher adsorption capacities of 73.126, 66.144, 64.168, and 63.456 mg g−1 for WL-γ-APS/MG in relation to WL/MG of 55.450, 52.019, 48.132, and 47.382 mg g−1 for Cd2+, Ni2+, phosphate, and chromate, respectively, were obtained using nonlinear Langmuir model fitting. Adsorption phenomena were analyzed using monolayer statistical physics model for single adsorption with one energy. Kinetic study showed exceptionally higher pseudo-second-order rate constants for WL-γ-APS/MG, e.g., 1.17–13.4 times, with respect to WL/MG indicating importance of both WL surface modification and controllable precipitation of MG on WL-γ-APS.",
journal = "Environmental Science and Pollution Research",
title = "Controllable synthesis of Fe3O4-wollastonite adsorbents for efficient heavy metal ions/oxyanions removal",
volume = "26",
number = "12",
pages = "12379-12398",
doi = "10.1007/s11356-019-04625-0"
}
Rusmirović, J. D., Obradović, N., Perendija, J., Umićević, A., Kapidžić, A., Vlahović, B., Pavlović, V. P., Marinković, A. D.,& Pavlović, V. B.. (2019). Controllable synthesis of Fe3O4-wollastonite adsorbents for efficient heavy metal ions/oxyanions removal. in Environmental Science and Pollution Research, 26(12), 12379-12398.
https://doi.org/10.1007/s11356-019-04625-0
Rusmirović JD, Obradović N, Perendija J, Umićević A, Kapidžić A, Vlahović B, Pavlović VP, Marinković AD, Pavlović VB. Controllable synthesis of Fe3O4-wollastonite adsorbents for efficient heavy metal ions/oxyanions removal. in Environmental Science and Pollution Research. 2019;26(12):12379-12398.
doi:10.1007/s11356-019-04625-0 .
Rusmirović, Jelena D., Obradović, Nina, Perendija, Jovana, Umićević, Ana, Kapidžić, Ana, Vlahović, Branislav, Pavlović, Vera P., Marinković, Aleksandar D., Pavlović, Vladimir B., "Controllable synthesis of Fe3O4-wollastonite adsorbents for efficient heavy metal ions/oxyanions removal" in Environmental Science and Pollution Research, 26, no. 12 (2019):12379-12398,
https://doi.org/10.1007/s11356-019-04625-0 . .
1
4
6
6

Structural and electrochemical properties of the Li2FeP2O7/C composite prepared using soluble methylcellulose

Jugović, Dragana; Mitrić, Miodrag; Milović, Miloš; Ivanovski, Valentin N.; Škapin, Srečo Davor; Dojčinović, Biljana P.; Uskoković, Dragan

(2019)

TY  - JOUR
AU  - Jugović, Dragana
AU  - Mitrić, Miodrag
AU  - Milović, Miloš
AU  - Ivanovski, Valentin N.
AU  - Škapin, Srečo Davor
AU  - Dojčinović, Biljana P.
AU  - Uskoković, Dragan
PY  - 2019
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8047
AB  - A new method involving the homogeneous dispersion of precursor compounds inside a methylcellulose matrix is used for the synthesis of a composite powder of Li 2 FeP 2 O 7 and carbon. The properties of carbon-containing and carbon-free powders are studied by X-ray powder diffraction (XRD) including Rietveld refinement, Mössbauer spectroscopy, Fourier transform infrared spectroscopy (FTIR), field emission scanning electron microscopy (FESEM), galvanostatic cycling, and electrochemical impedance spectroscopy (EIS). The structure of both powders is refined in a monoclinic framework (space group P2 1 /c). The structural refinement and Mössbauer spectroscopy reveal different degrees of partial occupancy of mixed-occupied sites by lithium. Electrochemical measurements show that the in situ formation of carbon improves capacity (90% of 1-electron theoretical capacity) through decreased charge-transfer resistance. © 2019 Elsevier B.V.
T2  - Journal of Alloys and Compounds
T1  - Structural and electrochemical properties of the Li2FeP2O7/C composite prepared using soluble methylcellulose
VL  - 786
SP  - 912
EP  - 919
DO  - 10.1016/j.jallcom.2019.01.392
ER  - 
@article{
author = "Jugović, Dragana and Mitrić, Miodrag and Milović, Miloš and Ivanovski, Valentin N. and Škapin, Srečo Davor and Dojčinović, Biljana P. and Uskoković, Dragan",
year = "2019",
abstract = "A new method involving the homogeneous dispersion of precursor compounds inside a methylcellulose matrix is used for the synthesis of a composite powder of Li 2 FeP 2 O 7 and carbon. The properties of carbon-containing and carbon-free powders are studied by X-ray powder diffraction (XRD) including Rietveld refinement, Mössbauer spectroscopy, Fourier transform infrared spectroscopy (FTIR), field emission scanning electron microscopy (FESEM), galvanostatic cycling, and electrochemical impedance spectroscopy (EIS). The structure of both powders is refined in a monoclinic framework (space group P2 1 /c). The structural refinement and Mössbauer spectroscopy reveal different degrees of partial occupancy of mixed-occupied sites by lithium. Electrochemical measurements show that the in situ formation of carbon improves capacity (90% of 1-electron theoretical capacity) through decreased charge-transfer resistance. © 2019 Elsevier B.V.",
journal = "Journal of Alloys and Compounds",
title = "Structural and electrochemical properties of the Li2FeP2O7/C composite prepared using soluble methylcellulose",
volume = "786",
pages = "912-919",
doi = "10.1016/j.jallcom.2019.01.392"
}
Jugović, D., Mitrić, M., Milović, M., Ivanovski, V. N., Škapin, S. D., Dojčinović, B. P.,& Uskoković, D.. (2019). Structural and electrochemical properties of the Li2FeP2O7/C composite prepared using soluble methylcellulose. in Journal of Alloys and Compounds, 786, 912-919.
https://doi.org/10.1016/j.jallcom.2019.01.392
Jugović D, Mitrić M, Milović M, Ivanovski VN, Škapin SD, Dojčinović BP, Uskoković D. Structural and electrochemical properties of the Li2FeP2O7/C composite prepared using soluble methylcellulose. in Journal of Alloys and Compounds. 2019;786:912-919.
doi:10.1016/j.jallcom.2019.01.392 .
Jugović, Dragana, Mitrić, Miodrag, Milović, Miloš, Ivanovski, Valentin N., Škapin, Srečo Davor, Dojčinović, Biljana P., Uskoković, Dragan, "Structural and electrochemical properties of the Li2FeP2O7/C composite prepared using soluble methylcellulose" in Journal of Alloys and Compounds, 786 (2019):912-919,
https://doi.org/10.1016/j.jallcom.2019.01.392 . .
2
3
4

Structural and electrochemical properties of the Li2FeP2O7/C composite prepared using soluble methylcellulose

Jugović, Dragana; Mitrić, Miodrag; Milović, Miloš; Ivanovski, Valentin N.; Škapin, Srečo Davor; Dojčinović, Biljana P.; Uskoković, Dragan

(2019)

TY  - JOUR
AU  - Jugović, Dragana
AU  - Mitrić, Miodrag
AU  - Milović, Miloš
AU  - Ivanovski, Valentin N.
AU  - Škapin, Srečo Davor
AU  - Dojčinović, Biljana P.
AU  - Uskoković, Dragan
PY  - 2019
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8052
AB  - A new method involving the homogeneous dispersion of precursor compounds inside a methylcellulose matrix is used for the synthesis of a composite powder of Li 2 FeP 2 O 7 and carbon. The properties of carbon-containing and carbon-free powders are studied by X-ray powder diffraction (XRD) including Rietveld refinement, Mössbauer spectroscopy, Fourier transform infrared spectroscopy (FTIR), field emission scanning electron microscopy (FESEM), galvanostatic cycling, and electrochemical impedance spectroscopy (EIS). The structure of both powders is refined in a monoclinic framework (space group P2 1 /c). The structural refinement and Mössbauer spectroscopy reveal different degrees of partial occupancy of mixed-occupied sites by lithium. Electrochemical measurements show that the in situ formation of carbon improves capacity (90% of 1-electron theoretical capacity) through decreased charge-transfer resistance. © 2019 Elsevier B.V.
T2  - Journal of Alloys and Compounds
T1  - Structural and electrochemical properties of the Li2FeP2O7/C composite prepared using soluble methylcellulose
VL  - 786
SP  - 912
EP  - 919
DO  - 10.1016/j.jallcom.2019.01.392
ER  - 
@article{
author = "Jugović, Dragana and Mitrić, Miodrag and Milović, Miloš and Ivanovski, Valentin N. and Škapin, Srečo Davor and Dojčinović, Biljana P. and Uskoković, Dragan",
year = "2019",
abstract = "A new method involving the homogeneous dispersion of precursor compounds inside a methylcellulose matrix is used for the synthesis of a composite powder of Li 2 FeP 2 O 7 and carbon. The properties of carbon-containing and carbon-free powders are studied by X-ray powder diffraction (XRD) including Rietveld refinement, Mössbauer spectroscopy, Fourier transform infrared spectroscopy (FTIR), field emission scanning electron microscopy (FESEM), galvanostatic cycling, and electrochemical impedance spectroscopy (EIS). The structure of both powders is refined in a monoclinic framework (space group P2 1 /c). The structural refinement and Mössbauer spectroscopy reveal different degrees of partial occupancy of mixed-occupied sites by lithium. Electrochemical measurements show that the in situ formation of carbon improves capacity (90% of 1-electron theoretical capacity) through decreased charge-transfer resistance. © 2019 Elsevier B.V.",
journal = "Journal of Alloys and Compounds",
title = "Structural and electrochemical properties of the Li2FeP2O7/C composite prepared using soluble methylcellulose",
volume = "786",
pages = "912-919",
doi = "10.1016/j.jallcom.2019.01.392"
}
Jugović, D., Mitrić, M., Milović, M., Ivanovski, V. N., Škapin, S. D., Dojčinović, B. P.,& Uskoković, D.. (2019). Structural and electrochemical properties of the Li2FeP2O7/C composite prepared using soluble methylcellulose. in Journal of Alloys and Compounds, 786, 912-919.
https://doi.org/10.1016/j.jallcom.2019.01.392
Jugović D, Mitrić M, Milović M, Ivanovski VN, Škapin SD, Dojčinović BP, Uskoković D. Structural and electrochemical properties of the Li2FeP2O7/C composite prepared using soluble methylcellulose. in Journal of Alloys and Compounds. 2019;786:912-919.
doi:10.1016/j.jallcom.2019.01.392 .
Jugović, Dragana, Mitrić, Miodrag, Milović, Miloš, Ivanovski, Valentin N., Škapin, Srečo Davor, Dojčinović, Biljana P., Uskoković, Dragan, "Structural and electrochemical properties of the Li2FeP2O7/C composite prepared using soluble methylcellulose" in Journal of Alloys and Compounds, 786 (2019):912-919,
https://doi.org/10.1016/j.jallcom.2019.01.392 . .
2
3
4

Crystalline phases in Zr9Ni11 and Hf9Ni11 intermetallics; Investigations by perturbed angular correlation spectroscopy and ab initio calculations

Dey, Sandhya K.; Dey, Chandi Charan; Saha, Saibal; Bhattacharjee, G.; Belošević-Čavor, Jelena; Toprek, Dragan

(2019)

TY  - JOUR
AU  - Dey, Sandhya K.
AU  - Dey, Chandi Charan
AU  - Saha, Saibal
AU  - Bhattacharjee, G.
AU  - Belošević-Čavor, Jelena
AU  - Toprek, Dragan
PY  - 2019
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/7937
AB  - Crystalline phases formed in stoichiometric Zr9Ni11 and Hf9Ni11 have been studied by perturbed angular correlation (PAC) spectroscopy, XRD and TEM/SAED measurements. In Zr9Ni11, the phases Zr9Ni11 (∼89%) and Zr8Ni21 (∼11%) have been found at room temperature from PAC measurements. At 773 K, Zr9Ni11 partially decomposes to Zr7Ni10 and at 973 K, it is completely decomposed to ZrNi and Zr7Ni10. In Hf9Ni11, a predominant phase (∼81%) due to HfNi is found at room temperature while the phase Hf9Ni11 is produced as a minor phase (∼19%). No compositional phase change at higher temperature is found in Hf9Ni11. Phase components found from XRD and TEM/SAED measurements are similar to those observed from PAC measurements. Electric field gradients in Zr9Ni11 and Hf9Ni11 have been calculated by density functional theory (DFT) using all electron full potential (linearized) augmented plane wave plus local orbitals [FP-(L)APW+lo] method in order to assign the phase components.
T2  - Journal of Solid State Chemistry
T1  - Crystalline phases in Zr9Ni11 and Hf9Ni11 intermetallics; Investigations by perturbed angular correlation spectroscopy and ab initio calculations
VL  - 269
SP  - 476
EP  - 485
DO  - 10.1016/j.jssc.2018.10.001
ER  - 
@article{
author = "Dey, Sandhya K. and Dey, Chandi Charan and Saha, Saibal and Bhattacharjee, G. and Belošević-Čavor, Jelena and Toprek, Dragan",
year = "2019",
abstract = "Crystalline phases formed in stoichiometric Zr9Ni11 and Hf9Ni11 have been studied by perturbed angular correlation (PAC) spectroscopy, XRD and TEM/SAED measurements. In Zr9Ni11, the phases Zr9Ni11 (∼89%) and Zr8Ni21 (∼11%) have been found at room temperature from PAC measurements. At 773 K, Zr9Ni11 partially decomposes to Zr7Ni10 and at 973 K, it is completely decomposed to ZrNi and Zr7Ni10. In Hf9Ni11, a predominant phase (∼81%) due to HfNi is found at room temperature while the phase Hf9Ni11 is produced as a minor phase (∼19%). No compositional phase change at higher temperature is found in Hf9Ni11. Phase components found from XRD and TEM/SAED measurements are similar to those observed from PAC measurements. Electric field gradients in Zr9Ni11 and Hf9Ni11 have been calculated by density functional theory (DFT) using all electron full potential (linearized) augmented plane wave plus local orbitals [FP-(L)APW+lo] method in order to assign the phase components.",
journal = "Journal of Solid State Chemistry",
title = "Crystalline phases in Zr9Ni11 and Hf9Ni11 intermetallics; Investigations by perturbed angular correlation spectroscopy and ab initio calculations",
volume = "269",
pages = "476-485",
doi = "10.1016/j.jssc.2018.10.001"
}
Dey, S. K., Dey, C. C., Saha, S., Bhattacharjee, G., Belošević-Čavor, J.,& Toprek, D.. (2019). Crystalline phases in Zr9Ni11 and Hf9Ni11 intermetallics; Investigations by perturbed angular correlation spectroscopy and ab initio calculations. in Journal of Solid State Chemistry, 269, 476-485.
https://doi.org/10.1016/j.jssc.2018.10.001
Dey SK, Dey CC, Saha S, Bhattacharjee G, Belošević-Čavor J, Toprek D. Crystalline phases in Zr9Ni11 and Hf9Ni11 intermetallics; Investigations by perturbed angular correlation spectroscopy and ab initio calculations. in Journal of Solid State Chemistry. 2019;269:476-485.
doi:10.1016/j.jssc.2018.10.001 .
Dey, Sandhya K., Dey, Chandi Charan, Saha, Saibal, Bhattacharjee, G., Belošević-Čavor, Jelena, Toprek, Dragan, "Crystalline phases in Zr9Ni11 and Hf9Ni11 intermetallics; Investigations by perturbed angular correlation spectroscopy and ab initio calculations" in Journal of Solid State Chemistry, 269 (2019):476-485,
https://doi.org/10.1016/j.jssc.2018.10.001 . .
1
1
1
1

Crystalline phases in Zr9Ni11 and Hf9Ni11 intermetallics; Investigations by perturbed angular correlation spectroscopy and ab initio calculations

Dey, Sandhya K.; Dey, Chandi Charan; Saha, Saibal; Bhattacharjee, G.; Belošević-Čavor, Jelena; Toprek, Dragan

(2019)

TY  - JOUR
AU  - Dey, Sandhya K.
AU  - Dey, Chandi Charan
AU  - Saha, Saibal
AU  - Bhattacharjee, G.
AU  - Belošević-Čavor, Jelena
AU  - Toprek, Dragan
PY  - 2019
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/7939
UR  - https://arxiv.org/pdf/1712.04258.pdf
AB  - Crystalline phases formed in stoichiometric Zr9Ni11 and Hf9Ni11 have been studied by perturbed angular correlation (PAC) spectroscopy, XRD and TEM/SAED measurements. In Zr9Ni11, the phases Zr9Ni11 (∼89%) and Zr8Ni21 (∼11%) have been found at room temperature from PAC measurements. At 773 K, Zr9Ni11 partially decomposes to Zr7Ni10 and at 973 K, it is completely decomposed to ZrNi and Zr7Ni10. In Hf9Ni11, a predominant phase (∼81%) due to HfNi is found at room temperature while the phase Hf9Ni11 is produced as a minor phase (∼19%). No compositional phase change at higher temperature is found in Hf9Ni11. Phase components found from XRD and TEM/SAED measurements are similar to those observed from PAC measurements. Electric field gradients in Zr9Ni11 and Hf9Ni11 have been calculated by density functional theory (DFT) using all electron full potential (linearized) augmented plane wave plus local orbitals [FP-(L)APW+lo] method in order to assign the phase components.
T2  - Journal of Solid State Chemistry
T1  - Crystalline phases in Zr9Ni11 and Hf9Ni11 intermetallics; Investigations by perturbed angular correlation spectroscopy and ab initio calculations
VL  - 269
SP  - 476
EP  - 485
DO  - 10.1016/j.jssc.2018.10.001
ER  - 
@article{
author = "Dey, Sandhya K. and Dey, Chandi Charan and Saha, Saibal and Bhattacharjee, G. and Belošević-Čavor, Jelena and Toprek, Dragan",
year = "2019",
abstract = "Crystalline phases formed in stoichiometric Zr9Ni11 and Hf9Ni11 have been studied by perturbed angular correlation (PAC) spectroscopy, XRD and TEM/SAED measurements. In Zr9Ni11, the phases Zr9Ni11 (∼89%) and Zr8Ni21 (∼11%) have been found at room temperature from PAC measurements. At 773 K, Zr9Ni11 partially decomposes to Zr7Ni10 and at 973 K, it is completely decomposed to ZrNi and Zr7Ni10. In Hf9Ni11, a predominant phase (∼81%) due to HfNi is found at room temperature while the phase Hf9Ni11 is produced as a minor phase (∼19%). No compositional phase change at higher temperature is found in Hf9Ni11. Phase components found from XRD and TEM/SAED measurements are similar to those observed from PAC measurements. Electric field gradients in Zr9Ni11 and Hf9Ni11 have been calculated by density functional theory (DFT) using all electron full potential (linearized) augmented plane wave plus local orbitals [FP-(L)APW+lo] method in order to assign the phase components.",
journal = "Journal of Solid State Chemistry",
title = "Crystalline phases in Zr9Ni11 and Hf9Ni11 intermetallics; Investigations by perturbed angular correlation spectroscopy and ab initio calculations",
volume = "269",
pages = "476-485",
doi = "10.1016/j.jssc.2018.10.001"
}
Dey, S. K., Dey, C. C., Saha, S., Bhattacharjee, G., Belošević-Čavor, J.,& Toprek, D.. (2019). Crystalline phases in Zr9Ni11 and Hf9Ni11 intermetallics; Investigations by perturbed angular correlation spectroscopy and ab initio calculations. in Journal of Solid State Chemistry, 269, 476-485.
https://doi.org/10.1016/j.jssc.2018.10.001
Dey SK, Dey CC, Saha S, Bhattacharjee G, Belošević-Čavor J, Toprek D. Crystalline phases in Zr9Ni11 and Hf9Ni11 intermetallics; Investigations by perturbed angular correlation spectroscopy and ab initio calculations. in Journal of Solid State Chemistry. 2019;269:476-485.
doi:10.1016/j.jssc.2018.10.001 .
Dey, Sandhya K., Dey, Chandi Charan, Saha, Saibal, Bhattacharjee, G., Belošević-Čavor, Jelena, Toprek, Dragan, "Crystalline phases in Zr9Ni11 and Hf9Ni11 intermetallics; Investigations by perturbed angular correlation spectroscopy and ab initio calculations" in Journal of Solid State Chemistry, 269 (2019):476-485,
https://doi.org/10.1016/j.jssc.2018.10.001 . .
1
1
1
1

Local structure study of 181Hf dopants in Zr7Ni10 by perturbed angular correlation spectroscopy and first principles calculations

Dey, Sourav Kumar; Dey, Chandi Charan; Saha, Satyajit; Banerjee, Debashis; Toprek, Dragan

(2019)

TY  - JOUR
AU  - Dey, Sourav Kumar
AU  - Dey, Chandi Charan
AU  - Saha, Satyajit
AU  - Banerjee, Debashis
AU  - Toprek, Dragan
PY  - 2019
UR  - http://link.springer.com/10.1007/s10751-019-1568-9
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8104
AB  - Intermetallic compound Zr 7 Ni 10 has been studied by perturbed angular correlation (PAC) spectroscopy to determine the electric field gradient and site occupation of Hf dopant in the compound. A mixture of phase components were found in this sample. The component with V zz = 6.6(1)× 10 21 V/m 2 and η = 0.71(1) at room temperature has been assigned to Zr 7 Ni 10 phase. In this sample, Zr 2 Ni 7 and Zr 8 Ni 21 phases were also found to be present along with Zr 7 Ni 10 . No phase transition is observed in the temperature range 77-1073 K in this sample. The electric field gradient (V zz ) for Zr 7 Ni 10 phase was found to decrease linearly with temperature. The phase components in Zr 7 Ni 10 have been determined also from X-ray powder diffraction (XRD) measurement. Theoretical calculations of EFG have been performed in Ta-doped Zr 7 Ni 10 using all electron full potential (linearized) augmented plane wave [FP-(L)APW] method, within the framework of the density functional theory (DFT) to compare the results with the values obtained from PAC measurements and to know the site preference of 181 Ta probe in the host matrix.
T2  - Hyperfine Interactions
T1  - Local structure study of 181Hf dopants in Zr7Ni10 by perturbed angular correlation spectroscopy and first principles calculations
VL  - 240
IS  - 1
SP  - 25
DO  - 10.1007/s10751-019-1568-9
ER  - 
@article{
author = "Dey, Sourav Kumar and Dey, Chandi Charan and Saha, Satyajit and Banerjee, Debashis and Toprek, Dragan",
year = "2019",
abstract = "Intermetallic compound Zr 7 Ni 10 has been studied by perturbed angular correlation (PAC) spectroscopy to determine the electric field gradient and site occupation of Hf dopant in the compound. A mixture of phase components were found in this sample. The component with V zz = 6.6(1)× 10 21 V/m 2 and η = 0.71(1) at room temperature has been assigned to Zr 7 Ni 10 phase. In this sample, Zr 2 Ni 7 and Zr 8 Ni 21 phases were also found to be present along with Zr 7 Ni 10 . No phase transition is observed in the temperature range 77-1073 K in this sample. The electric field gradient (V zz ) for Zr 7 Ni 10 phase was found to decrease linearly with temperature. The phase components in Zr 7 Ni 10 have been determined also from X-ray powder diffraction (XRD) measurement. Theoretical calculations of EFG have been performed in Ta-doped Zr 7 Ni 10 using all electron full potential (linearized) augmented plane wave [FP-(L)APW] method, within the framework of the density functional theory (DFT) to compare the results with the values obtained from PAC measurements and to know the site preference of 181 Ta probe in the host matrix.",
journal = "Hyperfine Interactions",
title = "Local structure study of 181Hf dopants in Zr7Ni10 by perturbed angular correlation spectroscopy and first principles calculations",
volume = "240",
number = "1",
pages = "25",
doi = "10.1007/s10751-019-1568-9"
}
Dey, S. K., Dey, C. C., Saha, S., Banerjee, D.,& Toprek, D.. (2019). Local structure study of 181Hf dopants in Zr7Ni10 by perturbed angular correlation spectroscopy and first principles calculations. in Hyperfine Interactions, 240(1), 25.
https://doi.org/10.1007/s10751-019-1568-9
Dey SK, Dey CC, Saha S, Banerjee D, Toprek D. Local structure study of 181Hf dopants in Zr7Ni10 by perturbed angular correlation spectroscopy and first principles calculations. in Hyperfine Interactions. 2019;240(1):25.
doi:10.1007/s10751-019-1568-9 .
Dey, Sourav Kumar, Dey, Chandi Charan, Saha, Satyajit, Banerjee, Debashis, Toprek, Dragan, "Local structure study of 181Hf dopants in Zr7Ni10 by perturbed angular correlation spectroscopy and first principles calculations" in Hyperfine Interactions, 240, no. 1 (2019):25,
https://doi.org/10.1007/s10751-019-1568-9 . .

Local structure study of Hf dopants in Zr2Pd and ZrPd2 intermetallics

Sewak, Ram; Dey, Chandi Charan; Dey, Sandhya K.; Belošević-Čavor, Jelena; Kapidžić, Ana

(2019)

TY  - JOUR
AU  - Sewak, Ram
AU  - Dey, Chandi Charan
AU  - Dey, Sandhya K.
AU  - Belošević-Čavor, Jelena
AU  - Kapidžić, Ana
PY  - 2019
UR  - https://linkinghub.elsevier.com/retrieve/pii/S0966979518307696
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8042
AB  - The intermetallic compounds Zr2Pd and ZrPd2 have been investigated by perturbed angular correlation (PAC) spectroscopy considering anomalies in their hydrogen absorption properties. It is known that both these compounds have same crystal structure, but Zr2Pd forms an excellent hydride while ZrPd2 does not, even at high pressure. From PAC measurement at room temperature in annealed ZrPd2 sample, this phase is found as a minor component (∼27%) while the dominating phase is identified to be the ZrPd3 (∼73%). In Zr2Pd, this phase has been found to be predominant (∼86%) along with a minor phase (∼14%) due to ZrPd. In ZrPd2, unlike Zr2Pd, a weak temperature dependence of electric field gradient (EFG) has been found from present PAC measurements. Also, site occupancies for both Zr and Pd atoms by the Ta-probe atoms have been found in ZrPd2 and ZrPd3 (formed in ZrPd2). In ZrPd3, Pd site occupancy by the probe is found to be maximum while a small fraction for Zr site occupancy has been found. But, in case of Zr2Pd and ZrPd, no Pd site occupancy of the probe is observed. Calculation of electric field gradients at 181Ta impurity atom for different phases have been performed by density functional theory based on the all electron full potential linearized augmented plane wave plus local orbitals (FP-(L)APW + lo) method to assign the different components observed from PAC measurements. Measurements by XRD have also been carried out to confirm the presence of component phases in the samples. © 2019
T2  - Intermetallics
T1  - Local structure study of Hf dopants in Zr2Pd and ZrPd2 intermetallics
VL  - 107
SP  - 93
EP  - 102
DO  - 10.1016/j.intermet.2019.01.014
ER  - 
@article{
author = "Sewak, Ram and Dey, Chandi Charan and Dey, Sandhya K. and Belošević-Čavor, Jelena and Kapidžić, Ana",
year = "2019",
abstract = "The intermetallic compounds Zr2Pd and ZrPd2 have been investigated by perturbed angular correlation (PAC) spectroscopy considering anomalies in their hydrogen absorption properties. It is known that both these compounds have same crystal structure, but Zr2Pd forms an excellent hydride while ZrPd2 does not, even at high pressure. From PAC measurement at room temperature in annealed ZrPd2 sample, this phase is found as a minor component (∼27%) while the dominating phase is identified to be the ZrPd3 (∼73%). In Zr2Pd, this phase has been found to be predominant (∼86%) along with a minor phase (∼14%) due to ZrPd. In ZrPd2, unlike Zr2Pd, a weak temperature dependence of electric field gradient (EFG) has been found from present PAC measurements. Also, site occupancies for both Zr and Pd atoms by the Ta-probe atoms have been found in ZrPd2 and ZrPd3 (formed in ZrPd2). In ZrPd3, Pd site occupancy by the probe is found to be maximum while a small fraction for Zr site occupancy has been found. But, in case of Zr2Pd and ZrPd, no Pd site occupancy of the probe is observed. Calculation of electric field gradients at 181Ta impurity atom for different phases have been performed by density functional theory based on the all electron full potential linearized augmented plane wave plus local orbitals (FP-(L)APW + lo) method to assign the different components observed from PAC measurements. Measurements by XRD have also been carried out to confirm the presence of component phases in the samples. © 2019",
journal = "Intermetallics",
title = "Local structure study of Hf dopants in Zr2Pd and ZrPd2 intermetallics",
volume = "107",
pages = "93-102",
doi = "10.1016/j.intermet.2019.01.014"
}
Sewak, R., Dey, C. C., Dey, S. K., Belošević-Čavor, J.,& Kapidžić, A.. (2019). Local structure study of Hf dopants in Zr2Pd and ZrPd2 intermetallics. in Intermetallics, 107, 93-102.
https://doi.org/10.1016/j.intermet.2019.01.014
Sewak R, Dey CC, Dey SK, Belošević-Čavor J, Kapidžić A. Local structure study of Hf dopants in Zr2Pd and ZrPd2 intermetallics. in Intermetallics. 2019;107:93-102.
doi:10.1016/j.intermet.2019.01.014 .
Sewak, Ram, Dey, Chandi Charan, Dey, Sandhya K., Belošević-Čavor, Jelena, Kapidžić, Ana, "Local structure study of Hf dopants in Zr2Pd and ZrPd2 intermetallics" in Intermetallics, 107 (2019):93-102,
https://doi.org/10.1016/j.intermet.2019.01.014 . .
2
2
2

Fe0.36(4)Pd 0.64(4)Se 2 : Magnetic Spin-Glass Polymorph of FeSe2 and PdSe2 Stable at Ambient Pressure

Tian, Jianjun; Ivanovski, Valentin N.; Szalda, David; Lei, Hechang; Wang, Aifeng; Liu, Yu; Zhang, Weifeng; Koteski, Vasil J.; Petrović, Čedomir

(2019)

TY  - JOUR
AU  - Tian, Jianjun
AU  - Ivanovski, Valentin N.
AU  - Szalda, David
AU  - Lei, Hechang
AU  - Wang, Aifeng
AU  - Liu, Yu
AU  - Zhang, Weifeng
AU  - Koteski, Vasil J.
AU  - Petrović, Čedomir
PY  - 2019
UR  - http://pubs.acs.org/doi/10.1021/acs.inorgchem.8b03089
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8082
AB  - We report the synthesis and characterization of Fe 0.36(4) Pd 0.64(4) Se 2 with a pyrite-type structure. Fe 0.36(4) Pd 0.64(4) Se 2 was synthesized using ambient pressure flux crystal growth methods even though the space group Pa3 is high-pressure polymorph for both FeSe 2 and PdSe 2 . Combined experimental and theoretical analysis reveal magnetic spin glass state below 23 K in 1000 Oe that stems from random Fe/Pd occupancies on the same atomic site. The frozen-in magnetic randomness contributes significantly to electronic transport. Electronic structure calculations confirm dominant d-electron character of hybridized bands and large density of states near the Fermi level. Flux-grown single crystal alloys in Pd-Fe-Se atomic system therefore open new pathway for exploring different polymorphs in crystal structures and their novel properties. © 2019 American Chemical Society.
T2  - Inorganic Chemistry
T1  - Fe0.36(4)Pd 0.64(4)Se 2 : Magnetic Spin-Glass Polymorph of FeSe2 and PdSe2 Stable at Ambient Pressure
VL  - 58
IS  - 5
SP  - 3107
EP  - 3114
DO  - 10.1021/acs.inorgchem.8b03089
ER  - 
@article{
author = "Tian, Jianjun and Ivanovski, Valentin N. and Szalda, David and Lei, Hechang and Wang, Aifeng and Liu, Yu and Zhang, Weifeng and Koteski, Vasil J. and Petrović, Čedomir",
year = "2019",
abstract = "We report the synthesis and characterization of Fe 0.36(4) Pd 0.64(4) Se 2 with a pyrite-type structure. Fe 0.36(4) Pd 0.64(4) Se 2 was synthesized using ambient pressure flux crystal growth methods even though the space group Pa3 is high-pressure polymorph for both FeSe 2 and PdSe 2 . Combined experimental and theoretical analysis reveal magnetic spin glass state below 23 K in 1000 Oe that stems from random Fe/Pd occupancies on the same atomic site. The frozen-in magnetic randomness contributes significantly to electronic transport. Electronic structure calculations confirm dominant d-electron character of hybridized bands and large density of states near the Fermi level. Flux-grown single crystal alloys in Pd-Fe-Se atomic system therefore open new pathway for exploring different polymorphs in crystal structures and their novel properties. © 2019 American Chemical Society.",
journal = "Inorganic Chemistry",
title = "Fe0.36(4)Pd 0.64(4)Se 2 : Magnetic Spin-Glass Polymorph of FeSe2 and PdSe2 Stable at Ambient Pressure",
volume = "58",
number = "5",
pages = "3107-3114",
doi = "10.1021/acs.inorgchem.8b03089"
}
Tian, J., Ivanovski, V. N., Szalda, D., Lei, H., Wang, A., Liu, Y., Zhang, W., Koteski, V. J.,& Petrović, Č.. (2019). Fe0.36(4)Pd 0.64(4)Se 2 : Magnetic Spin-Glass Polymorph of FeSe2 and PdSe2 Stable at Ambient Pressure. in Inorganic Chemistry, 58(5), 3107-3114.
https://doi.org/10.1021/acs.inorgchem.8b03089
Tian J, Ivanovski VN, Szalda D, Lei H, Wang A, Liu Y, Zhang W, Koteski VJ, Petrović Č. Fe0.36(4)Pd 0.64(4)Se 2 : Magnetic Spin-Glass Polymorph of FeSe2 and PdSe2 Stable at Ambient Pressure. in Inorganic Chemistry. 2019;58(5):3107-3114.
doi:10.1021/acs.inorgchem.8b03089 .
Tian, Jianjun, Ivanovski, Valentin N., Szalda, David, Lei, Hechang, Wang, Aifeng, Liu, Yu, Zhang, Weifeng, Koteski, Vasil J., Petrović, Čedomir, "Fe0.36(4)Pd 0.64(4)Se 2 : Magnetic Spin-Glass Polymorph of FeSe2 and PdSe2 Stable at Ambient Pressure" in Inorganic Chemistry, 58, no. 5 (2019):3107-3114,
https://doi.org/10.1021/acs.inorgchem.8b03089 . .
2
2
2

Efficient multistep arsenate removal onto magnetite modified fly ash

Karanac, Milica; Đolić, Maja B.; Veličković, Zlate S.; Kapidžić, Ana; Ivanovski, Valentin N.; Mitrić, Miodrag; Marinković, Aleksandar D.

(2018)

TY  - JOUR
AU  - Karanac, Milica
AU  - Đolić, Maja B.
AU  - Veličković, Zlate S.
AU  - Kapidžić, Ana
AU  - Ivanovski, Valentin N.
AU  - Mitrić, Miodrag
AU  - Marinković, Aleksandar D.
PY  - 2018
UR  - https://linkinghub.elsevier.com/retrieve/pii/S030147971830803X
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/7875
AB  - The modification of the fly ash (FA) by magnetite (M) was performed to obtain FAM adsorbent with improved adsorption efficiency for arsenate removal from water. The novel low cost adsorbents are characterized by liquid nitrogen porosimetry (BET), scanning electron microscopy (SEM), X-ray diffraction (XRD), Mössbauer spectroscopy (MB) and Fourier transform infrared (FTIR) spectroscopy. The optimal conditions and key factors influencing the adsorbent synthesis are assessed using the response surface method (RSM). The adsorption experiment was carried out in a batch system by varying the contact time, temperature, pH, and mass of the adsorbent. The adsorption capacity of the FAM adsorbent for As(V), calculated by Langmuir model, was 19.14 mg g−1. The thermodynamic parameters showed spontaneity of adsorption with low endothermic character. The kinetic data followed the pseudo-second-order kinetic model (PSO), and Weber-Morris model indicated intra-particle diffusion as rate limiting step. Alternative to low desorption capability of the FAM was found by five consecutive adsorption/magnetite precipitation processes which gave exhausted layered adsorbent with 65.78 mg g−1 capacity. This research also has shed light on the mechanism of As(V)-ion adsorption, presenting a promising solution for the valorization of a widely abundant industrial waste. © 2018 Elsevier Ltd
T2  - Journal of Environmental Management
T1  - Efficient multistep arsenate removal onto magnetite modified fly ash
VL  - 224
SP  - 263
EP  - 276
DO  - 10.1016/j.jenvman.2018.07.051
ER  - 
@article{
author = "Karanac, Milica and Đolić, Maja B. and Veličković, Zlate S. and Kapidžić, Ana and Ivanovski, Valentin N. and Mitrić, Miodrag and Marinković, Aleksandar D.",
year = "2018",
abstract = "The modification of the fly ash (FA) by magnetite (M) was performed to obtain FAM adsorbent with improved adsorption efficiency for arsenate removal from water. The novel low cost adsorbents are characterized by liquid nitrogen porosimetry (BET), scanning electron microscopy (SEM), X-ray diffraction (XRD), Mössbauer spectroscopy (MB) and Fourier transform infrared (FTIR) spectroscopy. The optimal conditions and key factors influencing the adsorbent synthesis are assessed using the response surface method (RSM). The adsorption experiment was carried out in a batch system by varying the contact time, temperature, pH, and mass of the adsorbent. The adsorption capacity of the FAM adsorbent for As(V), calculated by Langmuir model, was 19.14 mg g−1. The thermodynamic parameters showed spontaneity of adsorption with low endothermic character. The kinetic data followed the pseudo-second-order kinetic model (PSO), and Weber-Morris model indicated intra-particle diffusion as rate limiting step. Alternative to low desorption capability of the FAM was found by five consecutive adsorption/magnetite precipitation processes which gave exhausted layered adsorbent with 65.78 mg g−1 capacity. This research also has shed light on the mechanism of As(V)-ion adsorption, presenting a promising solution for the valorization of a widely abundant industrial waste. © 2018 Elsevier Ltd",
journal = "Journal of Environmental Management",
title = "Efficient multistep arsenate removal onto magnetite modified fly ash",
volume = "224",
pages = "263-276",
doi = "10.1016/j.jenvman.2018.07.051"
}
Karanac, M., Đolić, M. B., Veličković, Z. S., Kapidžić, A., Ivanovski, V. N., Mitrić, M.,& Marinković, A. D.. (2018). Efficient multistep arsenate removal onto magnetite modified fly ash. in Journal of Environmental Management, 224, 263-276.
https://doi.org/10.1016/j.jenvman.2018.07.051
Karanac M, Đolić MB, Veličković ZS, Kapidžić A, Ivanovski VN, Mitrić M, Marinković AD. Efficient multistep arsenate removal onto magnetite modified fly ash. in Journal of Environmental Management. 2018;224:263-276.
doi:10.1016/j.jenvman.2018.07.051 .
Karanac, Milica, Đolić, Maja B., Veličković, Zlate S., Kapidžić, Ana, Ivanovski, Valentin N., Mitrić, Miodrag, Marinković, Aleksandar D., "Efficient multistep arsenate removal onto magnetite modified fly ash" in Journal of Environmental Management, 224 (2018):263-276,
https://doi.org/10.1016/j.jenvman.2018.07.051 . .
1
15
13
15

Identification of phase components in Zr-Ni and Hf-Ni intermetallic compounds; investigations by perturbed angular correlation spectroscopy and first principles calculations

Dey, Sandhya K.; Dey, Chandi Charan; Saha, Saibal; Belošević-Čavor, Jelena; Toprek, Dragan

(2017)

TY  - JOUR
AU  - Dey, Sandhya K.
AU  - Dey, Chandi Charan
AU  - Saha, Saibal
AU  - Belošević-Čavor, Jelena
AU  - Toprek, Dragan
PY  - 2017
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1668
AB  - Time-differential perturbed angular correlation (TDPAC) measurements have been carried out in stoichiometric ZrNi3 and HfNi3 intermetallic compounds using Ta-181 probe in the temperature range 77-1073 K considering the immense technological applications of Zr-Ni and Hf-Ni intermetallic compounds. In ZrNi3, four components due to the production of Zr2Ni7, Zr8Ni21, Zr7Ni10 and ZrNi3 have been found at room temperature. The HfNi3 sample produces five electric quadrupole interaction frequencies at room temperature. The phase HfNi3 is strongly produced in stoichiometric sample of HfNi3 where two non-equivalent Hf sites are found to be present. Besides this phase, two other phases due to Hf2Ni7 and Hf8Ni21 have been found but, we do not observe any phase due to Hf7Ni10. X-ray diffraction, TEM/energy dispersive X-ray spectroscopy (EDX) and TEM-selected area electron diffraction (SAED) measurements were used to further characterize the investigated materials and it was found that these results agree with the TDPAC results. In order to confirm findings from TDPAC measurements, density functional theory (DFT) based calculations of electric field gradients (EFG) and asymmetry parameters at the sites of Ta-181 probe nucleus were performed. Our calculated results are found to be in excellent agreement with the experimental results. (C) 2017 Elsevier B.V. All rights reserved.
T2  - Journal of Alloys and Compounds
T1  - Identification of phase components in Zr-Ni and Hf-Ni intermetallic compounds; investigations by perturbed angular correlation spectroscopy and first principles calculations
VL  - 723
SP  - 425
EP  - 433
DO  - 10.1016/j.jallcom.2017.06.227
ER  - 
@article{
author = "Dey, Sandhya K. and Dey, Chandi Charan and Saha, Saibal and Belošević-Čavor, Jelena and Toprek, Dragan",
year = "2017",
abstract = "Time-differential perturbed angular correlation (TDPAC) measurements have been carried out in stoichiometric ZrNi3 and HfNi3 intermetallic compounds using Ta-181 probe in the temperature range 77-1073 K considering the immense technological applications of Zr-Ni and Hf-Ni intermetallic compounds. In ZrNi3, four components due to the production of Zr2Ni7, Zr8Ni21, Zr7Ni10 and ZrNi3 have been found at room temperature. The HfNi3 sample produces five electric quadrupole interaction frequencies at room temperature. The phase HfNi3 is strongly produced in stoichiometric sample of HfNi3 where two non-equivalent Hf sites are found to be present. Besides this phase, two other phases due to Hf2Ni7 and Hf8Ni21 have been found but, we do not observe any phase due to Hf7Ni10. X-ray diffraction, TEM/energy dispersive X-ray spectroscopy (EDX) and TEM-selected area electron diffraction (SAED) measurements were used to further characterize the investigated materials and it was found that these results agree with the TDPAC results. In order to confirm findings from TDPAC measurements, density functional theory (DFT) based calculations of electric field gradients (EFG) and asymmetry parameters at the sites of Ta-181 probe nucleus were performed. Our calculated results are found to be in excellent agreement with the experimental results. (C) 2017 Elsevier B.V. All rights reserved.",
journal = "Journal of Alloys and Compounds",
title = "Identification of phase components in Zr-Ni and Hf-Ni intermetallic compounds; investigations by perturbed angular correlation spectroscopy and first principles calculations",
volume = "723",
pages = "425-433",
doi = "10.1016/j.jallcom.2017.06.227"
}
Dey, S. K., Dey, C. C., Saha, S., Belošević-Čavor, J.,& Toprek, D.. (2017). Identification of phase components in Zr-Ni and Hf-Ni intermetallic compounds; investigations by perturbed angular correlation spectroscopy and first principles calculations. in Journal of Alloys and Compounds, 723, 425-433.
https://doi.org/10.1016/j.jallcom.2017.06.227
Dey SK, Dey CC, Saha S, Belošević-Čavor J, Toprek D. Identification of phase components in Zr-Ni and Hf-Ni intermetallic compounds; investigations by perturbed angular correlation spectroscopy and first principles calculations. in Journal of Alloys and Compounds. 2017;723:425-433.
doi:10.1016/j.jallcom.2017.06.227 .
Dey, Sandhya K., Dey, Chandi Charan, Saha, Saibal, Belošević-Čavor, Jelena, Toprek, Dragan, "Identification of phase components in Zr-Ni and Hf-Ni intermetallic compounds; investigations by perturbed angular correlation spectroscopy and first principles calculations" in Journal of Alloys and Compounds, 723 (2017):425-433,
https://doi.org/10.1016/j.jallcom.2017.06.227 . .
1
1
1

First-principles calculations of tetragonal FeX (X = S, Se, Te): Magnetism, hyperfine-interaction, and bonding

Koteski, Vasil J.; Ivanovski, Valentin N.; Umićević, Ana; Belošević-Čavor, Jelena; Toprek, Dragan; Mahnke, Heinz-Eberhard

(2017)

TY  - JOUR
AU  - Koteski, Vasil J.
AU  - Ivanovski, Valentin N.
AU  - Umićević, Ana
AU  - Belošević-Čavor, Jelena
AU  - Toprek, Dragan
AU  - Mahnke, Heinz-Eberhard
PY  - 2017
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1688
AB  - Magnetic ground states, local crystallographic environment of Fe, and hyperfine interaction parameters in tetragonal FeX (X = S, Se, Te) are investigated by means of density functional theory (DFT) calculations using augmented plane waves plus local orbitals (APW + lo) method. We use several different magnetic configurations to evaluate the magnetic and electronic properties of this system, as well as the hyperfine interaction parameters at Fe lattice site. The results obtained for the ground state collinear anti-ferromagnetic arrangement relatively well reproduce the quadrupole splitting and isomer shifts from the available Mossbauer measurements. The Baders atoms in molecule charge density analysis indicates bonding of closed-shell type and a sizable charge transfer from Fe to X. The system properties are sensitive to the structural optimization of the position of the chalcogen atom with respect to the iron plane. (C) 2017 Elsevier B.V. All rights reserved.
T2  - Journal of Magnetism and Magnetic Materials
T1  - First-principles calculations of tetragonal FeX (X = S, Se, Te): Magnetism, hyperfine-interaction, and bonding
VL  - 441
SP  - 769
EP  - 775
DO  - 10.1016/j.jmmm.2017.06.092
ER  - 
@article{
author = "Koteski, Vasil J. and Ivanovski, Valentin N. and Umićević, Ana and Belošević-Čavor, Jelena and Toprek, Dragan and Mahnke, Heinz-Eberhard",
year = "2017",
abstract = "Magnetic ground states, local crystallographic environment of Fe, and hyperfine interaction parameters in tetragonal FeX (X = S, Se, Te) are investigated by means of density functional theory (DFT) calculations using augmented plane waves plus local orbitals (APW + lo) method. We use several different magnetic configurations to evaluate the magnetic and electronic properties of this system, as well as the hyperfine interaction parameters at Fe lattice site. The results obtained for the ground state collinear anti-ferromagnetic arrangement relatively well reproduce the quadrupole splitting and isomer shifts from the available Mossbauer measurements. The Baders atoms in molecule charge density analysis indicates bonding of closed-shell type and a sizable charge transfer from Fe to X. The system properties are sensitive to the structural optimization of the position of the chalcogen atom with respect to the iron plane. (C) 2017 Elsevier B.V. All rights reserved.",
journal = "Journal of Magnetism and Magnetic Materials",
title = "First-principles calculations of tetragonal FeX (X = S, Se, Te): Magnetism, hyperfine-interaction, and bonding",
volume = "441",
pages = "769-775",
doi = "10.1016/j.jmmm.2017.06.092"
}
Koteski, V. J., Ivanovski, V. N., Umićević, A., Belošević-Čavor, J., Toprek, D.,& Mahnke, H.. (2017). First-principles calculations of tetragonal FeX (X = S, Se, Te): Magnetism, hyperfine-interaction, and bonding. in Journal of Magnetism and Magnetic Materials, 441, 769-775.
https://doi.org/10.1016/j.jmmm.2017.06.092
Koteski VJ, Ivanovski VN, Umićević A, Belošević-Čavor J, Toprek D, Mahnke H. First-principles calculations of tetragonal FeX (X = S, Se, Te): Magnetism, hyperfine-interaction, and bonding. in Journal of Magnetism and Magnetic Materials. 2017;441:769-775.
doi:10.1016/j.jmmm.2017.06.092 .
Koteski, Vasil J., Ivanovski, Valentin N., Umićević, Ana, Belošević-Čavor, Jelena, Toprek, Dragan, Mahnke, Heinz-Eberhard, "First-principles calculations of tetragonal FeX (X = S, Se, Te): Magnetism, hyperfine-interaction, and bonding" in Journal of Magnetism and Magnetic Materials, 441 (2017):769-775,
https://doi.org/10.1016/j.jmmm.2017.06.092 . .
1
1
1

Improving the photocatalytic properties of anatase TiO2(101) surface by co-doping with Cu and N: Ab initio study

Koteski, Vasil J.; Belošević-Čavor, Jelena; Umićević, Ana; Ivanovski, Valentin N.; Toprek, Dragan

(2017)

TY  - JOUR
AU  - Koteski, Vasil J.
AU  - Belošević-Čavor, Jelena
AU  - Umićević, Ana
AU  - Ivanovski, Valentin N.
AU  - Toprek, Dragan
PY  - 2017
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1721
AB  - Substitutionally and interstitially Cu/Nco-doped anatase TiO2(101) surface is investigated by using density functional theory (DFT) calculations. The results suggest improved visible light photocatalytic activity over undoped anatase TiO2. Sizable lattice relaxation around the dopants is observed, followed by a formation of N-O bond. Depending on the local arrangement of atoms, localized states above the valence band maximum, deep into the band gap, and below the conduction band minimum are found. In addition, our calculation also predict band gap narrowing. The hybridization of the Cu 3d and N 2p states within the band gap and the other electronic and optical properties suggest a synergistic effect of the dopants in the enhancement of the visible light absorption on the (101) anatase surface. (C) 2017 Elsevier B.V. All rights reserved.
T2  - Applied Surface Science
T1  - Improving the photocatalytic properties of anatase TiO2(101) surface by co-doping with Cu and N: Ab initio study
VL  - 425
SP  - 1095
EP  - 1100
DO  - 10.1016/j.apsusc.2017.07.064
ER  - 
@article{
author = "Koteski, Vasil J. and Belošević-Čavor, Jelena and Umićević, Ana and Ivanovski, Valentin N. and Toprek, Dragan",
year = "2017",
abstract = "Substitutionally and interstitially Cu/Nco-doped anatase TiO2(101) surface is investigated by using density functional theory (DFT) calculations. The results suggest improved visible light photocatalytic activity over undoped anatase TiO2. Sizable lattice relaxation around the dopants is observed, followed by a formation of N-O bond. Depending on the local arrangement of atoms, localized states above the valence band maximum, deep into the band gap, and below the conduction band minimum are found. In addition, our calculation also predict band gap narrowing. The hybridization of the Cu 3d and N 2p states within the band gap and the other electronic and optical properties suggest a synergistic effect of the dopants in the enhancement of the visible light absorption on the (101) anatase surface. (C) 2017 Elsevier B.V. All rights reserved.",
journal = "Applied Surface Science",
title = "Improving the photocatalytic properties of anatase TiO2(101) surface by co-doping with Cu and N: Ab initio study",
volume = "425",
pages = "1095-1100",
doi = "10.1016/j.apsusc.2017.07.064"
}
Koteski, V. J., Belošević-Čavor, J., Umićević, A., Ivanovski, V. N.,& Toprek, D.. (2017). Improving the photocatalytic properties of anatase TiO2(101) surface by co-doping with Cu and N: Ab initio study. in Applied Surface Science, 425, 1095-1100.
https://doi.org/10.1016/j.apsusc.2017.07.064
Koteski VJ, Belošević-Čavor J, Umićević A, Ivanovski VN, Toprek D. Improving the photocatalytic properties of anatase TiO2(101) surface by co-doping with Cu and N: Ab initio study. in Applied Surface Science. 2017;425:1095-1100.
doi:10.1016/j.apsusc.2017.07.064 .
Koteski, Vasil J., Belošević-Čavor, Jelena, Umićević, Ana, Ivanovski, Valentin N., Toprek, Dragan, "Improving the photocatalytic properties of anatase TiO2(101) surface by co-doping with Cu and N: Ab initio study" in Applied Surface Science, 425 (2017):1095-1100,
https://doi.org/10.1016/j.apsusc.2017.07.064 . .
8
8
9

Ab initio study of electronic and optical properties of Fe doped anatase TiO2 (101) surface

Toprek, Dragan; Koteski, Vasil J.; Belošević-Čavor, Jelena; Ivanovski, Valentin N.; Umićević, Ana

(2017)

TY  - JOUR
AU  - Toprek, Dragan
AU  - Koteski, Vasil J.
AU  - Belošević-Čavor, Jelena
AU  - Ivanovski, Valentin N.
AU  - Umićević, Ana
PY  - 2017
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1834
AB  - In this paper we investigated the effects of Fe-doping of the anatase TiO2 (1 0 1) surface on the crystal structure, electronic and optical properties, and impurity formation energy by means of density functional theory (DFT). The calculations were performed by the SIESTA DFT code and were carried out by using Troullier-Martins pseudopotentials for the 12-electron valence configuration (3s(2)3p(6)3d(2)4s(2)) of Ti atom, 6-electron valence configuration (2s(2)p(4)) of O atom and 8-electron valence configuration (3d(6)4s(2)) of Fe atom. We used a double- zeta basis set including polarization functions. All calculations were spin-polarized. The mechanism of narrowing the band gap and increasing the photocatalytic activity in the visible light region, of the doped TiO2 is discussed by investigating the density of state. The band gap decreases as the concentration of the dopant increases. The Partial Density of States (PDOS) is not the same in the case of spin-up state or spin-down state. Enhanced optical absorption, for light polarized in the z direction (parallel to the surface normal) is clearly observed for Fe doped as compared to the pure anatase TiO2 and the optical absorption is found to increase with the increase in the Fe concentration. The DFT results indicate that the source of the increasing photocatalytic activity in the visible light region of the Fe doped material is due to the introduction of additional electronic states within the band gap. Since the Fe atoms are more stable in Ti substitutional lattice positions for the entire range of Fermi energy E-F over the band gap, only this substitutional position is considered. We hope that our results will highlight a route to improved electronic and optical properties of anatase TiO2 for industrial applications. (C) 2017 Elsevier B.V. All rights reserved.
T2  - Computational and Theoretical Chemistry
T1  - Ab initio study of electronic and optical properties of Fe doped anatase TiO2 (101) surface
VL  - 1120
SP  - 17
EP  - 23
DO  - 10.1016/j.comptc.2017.09.024
ER  - 
@article{
author = "Toprek, Dragan and Koteski, Vasil J. and Belošević-Čavor, Jelena and Ivanovski, Valentin N. and Umićević, Ana",
year = "2017",
abstract = "In this paper we investigated the effects of Fe-doping of the anatase TiO2 (1 0 1) surface on the crystal structure, electronic and optical properties, and impurity formation energy by means of density functional theory (DFT). The calculations were performed by the SIESTA DFT code and were carried out by using Troullier-Martins pseudopotentials for the 12-electron valence configuration (3s(2)3p(6)3d(2)4s(2)) of Ti atom, 6-electron valence configuration (2s(2)p(4)) of O atom and 8-electron valence configuration (3d(6)4s(2)) of Fe atom. We used a double- zeta basis set including polarization functions. All calculations were spin-polarized. The mechanism of narrowing the band gap and increasing the photocatalytic activity in the visible light region, of the doped TiO2 is discussed by investigating the density of state. The band gap decreases as the concentration of the dopant increases. The Partial Density of States (PDOS) is not the same in the case of spin-up state or spin-down state. Enhanced optical absorption, for light polarized in the z direction (parallel to the surface normal) is clearly observed for Fe doped as compared to the pure anatase TiO2 and the optical absorption is found to increase with the increase in the Fe concentration. The DFT results indicate that the source of the increasing photocatalytic activity in the visible light region of the Fe doped material is due to the introduction of additional electronic states within the band gap. Since the Fe atoms are more stable in Ti substitutional lattice positions for the entire range of Fermi energy E-F over the band gap, only this substitutional position is considered. We hope that our results will highlight a route to improved electronic and optical properties of anatase TiO2 for industrial applications. (C) 2017 Elsevier B.V. All rights reserved.",
journal = "Computational and Theoretical Chemistry",
title = "Ab initio study of electronic and optical properties of Fe doped anatase TiO2 (101) surface",
volume = "1120",
pages = "17-23",
doi = "10.1016/j.comptc.2017.09.024"
}
Toprek, D., Koteski, V. J., Belošević-Čavor, J., Ivanovski, V. N.,& Umićević, A.. (2017). Ab initio study of electronic and optical properties of Fe doped anatase TiO2 (101) surface. in Computational and Theoretical Chemistry, 1120, 17-23.
https://doi.org/10.1016/j.comptc.2017.09.024
Toprek D, Koteski VJ, Belošević-Čavor J, Ivanovski VN, Umićević A. Ab initio study of electronic and optical properties of Fe doped anatase TiO2 (101) surface. in Computational and Theoretical Chemistry. 2017;1120:17-23.
doi:10.1016/j.comptc.2017.09.024 .
Toprek, Dragan, Koteski, Vasil J., Belošević-Čavor, Jelena, Ivanovski, Valentin N., Umićević, Ana, "Ab initio study of electronic and optical properties of Fe doped anatase TiO2 (101) surface" in Computational and Theoretical Chemistry, 1120 (2017):17-23,
https://doi.org/10.1016/j.comptc.2017.09.024 . .
6
6
6

Electric field gradients in Zr8Ni21 and Hf8Ni21 intermetallic compounds; results from perturbed angular correlation measurements and first-principles density functional theory

Dey, Sandhya K.; Dey, Chandi Charan; Saha, Saibal; Belošević-Čavor, Jelena

(2017)

TY  - JOUR
AU  - Dey, Sandhya K.
AU  - Dey, Chandi Charan
AU  - Saha, Saibal
AU  - Belošević-Čavor, Jelena
PY  - 2017
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1511
AB  - Numerous technological applications of Ni-based Zr and Hf intermetallic alloys promoted comprehensive studies in Zr8Ni21 and Hf8Ni21 by perturbed angular correlation (PAC) spectroscopy, which were not studied earlier until this report. The different phases produced in the samples have been identified by PAC and X-ray diffraction (XRD) measurements. Using Hf-181 probe, two non-equivalent Zr/Hf sites have been observed in both Zr8Ni21 and Hf8Ni21 compounds. From present PAC measurements in Zr8Ni21, a component due to the production of Zr7Ni10 by eutectic reaction from the liquid metals is also observed. The phase Zr7Ni10, however, is not found from the XRD measurement. In Zr8Ni21, while the results do not change appreciably up to 973 K exhibit drastic changes at 1073 K. In Hf8Ni21, similar results for the two non-equivalent sites have been found but site fractions are in reverse order. In this alloy, a different contaminating phase, possibly due to HfNi3, has been found from PAC measurements but is not found from XRD measurement. Density functional theory (DFT) based calculations of electric field gradient (EFG) and asymmetry parameter (eta) at the sites of Ta-181 probe nucleus allowed us to assign the observed EFG fractions to the various lattice sites in (Zr/Hf)(8)Ni-21 compounds. (C) 2017 Elsevier Ltd. All rights reserved.
T2  - Intermetallics
T1  - Electric field gradients in Zr8Ni21 and Hf8Ni21 intermetallic compounds; results from perturbed angular correlation measurements and first-principles density functional theory
VL  - 84
SP  - 112
EP  - 120
DO  - 10.1016/j.intermet.2016.12.023
ER  - 
@article{
author = "Dey, Sandhya K. and Dey, Chandi Charan and Saha, Saibal and Belošević-Čavor, Jelena",
year = "2017",
abstract = "Numerous technological applications of Ni-based Zr and Hf intermetallic alloys promoted comprehensive studies in Zr8Ni21 and Hf8Ni21 by perturbed angular correlation (PAC) spectroscopy, which were not studied earlier until this report. The different phases produced in the samples have been identified by PAC and X-ray diffraction (XRD) measurements. Using Hf-181 probe, two non-equivalent Zr/Hf sites have been observed in both Zr8Ni21 and Hf8Ni21 compounds. From present PAC measurements in Zr8Ni21, a component due to the production of Zr7Ni10 by eutectic reaction from the liquid metals is also observed. The phase Zr7Ni10, however, is not found from the XRD measurement. In Zr8Ni21, while the results do not change appreciably up to 973 K exhibit drastic changes at 1073 K. In Hf8Ni21, similar results for the two non-equivalent sites have been found but site fractions are in reverse order. In this alloy, a different contaminating phase, possibly due to HfNi3, has been found from PAC measurements but is not found from XRD measurement. Density functional theory (DFT) based calculations of electric field gradient (EFG) and asymmetry parameter (eta) at the sites of Ta-181 probe nucleus allowed us to assign the observed EFG fractions to the various lattice sites in (Zr/Hf)(8)Ni-21 compounds. (C) 2017 Elsevier Ltd. All rights reserved.",
journal = "Intermetallics",
title = "Electric field gradients in Zr8Ni21 and Hf8Ni21 intermetallic compounds; results from perturbed angular correlation measurements and first-principles density functional theory",
volume = "84",
pages = "112-120",
doi = "10.1016/j.intermet.2016.12.023"
}
Dey, S. K., Dey, C. C., Saha, S.,& Belošević-Čavor, J.. (2017). Electric field gradients in Zr8Ni21 and Hf8Ni21 intermetallic compounds; results from perturbed angular correlation measurements and first-principles density functional theory. in Intermetallics, 84, 112-120.
https://doi.org/10.1016/j.intermet.2016.12.023
Dey SK, Dey CC, Saha S, Belošević-Čavor J. Electric field gradients in Zr8Ni21 and Hf8Ni21 intermetallic compounds; results from perturbed angular correlation measurements and first-principles density functional theory. in Intermetallics. 2017;84:112-120.
doi:10.1016/j.intermet.2016.12.023 .
Dey, Sandhya K., Dey, Chandi Charan, Saha, Saibal, Belošević-Čavor, Jelena, "Electric field gradients in Zr8Ni21 and Hf8Ni21 intermetallic compounds; results from perturbed angular correlation measurements and first-principles density functional theory" in Intermetallics, 84 (2017):112-120,
https://doi.org/10.1016/j.intermet.2016.12.023 . .
4
4
4

Tungsten Disilicide (WSi2): Synthesis, Characterization, and Prediction of New Crystal Structures

Luković, Jelena M.; Zagorac, Dejan; Schoen, J. Christian; Zagorac, Jelena B.; Jordanov, Dragana; Volkov-Husović, Tatjana; Matović, Branko

(2017)

TY  - JOUR
AU  - Luković, Jelena M.
AU  - Zagorac, Dejan
AU  - Schoen, J. Christian
AU  - Zagorac, Jelena B.
AU  - Jordanov, Dragana
AU  - Volkov-Husović, Tatjana
AU  - Matović, Branko
PY  - 2017
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1868
AB  - Transition metal silicides have attracted great attention due to their potential applications in microelectronics, ceramics, and the aerospace industry. In this study, experimental and theoretical investigations of tungsten based silicides were performed. Tungsten disilicide (WSi2) was synthesized by simple thermal treatment at 1350 degrees C for 4 h in an argon atmosphere. These optimal synthesis conditions were obtained by variation of temperatures and times of heating, and the structure of the final synthesized compound was determined by XRPD analysis. In addition, new modifications for WSi2 were proposed and investigated using first-principles calculations within density-functional theory (DFT). Both LDA and PBE calculations show excellent agreement with experimental observations and previous calculations for the existing modifications, where available.
T2  - Zeitschrift fur Anorganische und Allgemeine Chemie
T1  - Tungsten Disilicide (WSi2): Synthesis, Characterization, and Prediction of New Crystal Structures
VL  - 643
IS  - 23
SP  - 2088
EP  - 2094
DO  - 10.1002/zaac.201700329
ER  - 
@article{
author = "Luković, Jelena M. and Zagorac, Dejan and Schoen, J. Christian and Zagorac, Jelena B. and Jordanov, Dragana and Volkov-Husović, Tatjana and Matović, Branko",
year = "2017",
abstract = "Transition metal silicides have attracted great attention due to their potential applications in microelectronics, ceramics, and the aerospace industry. In this study, experimental and theoretical investigations of tungsten based silicides were performed. Tungsten disilicide (WSi2) was synthesized by simple thermal treatment at 1350 degrees C for 4 h in an argon atmosphere. These optimal synthesis conditions were obtained by variation of temperatures and times of heating, and the structure of the final synthesized compound was determined by XRPD analysis. In addition, new modifications for WSi2 were proposed and investigated using first-principles calculations within density-functional theory (DFT). Both LDA and PBE calculations show excellent agreement with experimental observations and previous calculations for the existing modifications, where available.",
journal = "Zeitschrift fur Anorganische und Allgemeine Chemie",
title = "Tungsten Disilicide (WSi2): Synthesis, Characterization, and Prediction of New Crystal Structures",
volume = "643",
number = "23",
pages = "2088-2094",
doi = "10.1002/zaac.201700329"
}
Luković, J. M., Zagorac, D., Schoen, J. C., Zagorac, J. B., Jordanov, D., Volkov-Husović, T.,& Matović, B.. (2017). Tungsten Disilicide (WSi2): Synthesis, Characterization, and Prediction of New Crystal Structures. in Zeitschrift fur Anorganische und Allgemeine Chemie, 643(23), 2088-2094.
https://doi.org/10.1002/zaac.201700329
Luković JM, Zagorac D, Schoen JC, Zagorac JB, Jordanov D, Volkov-Husović T, Matović B. Tungsten Disilicide (WSi2): Synthesis, Characterization, and Prediction of New Crystal Structures. in Zeitschrift fur Anorganische und Allgemeine Chemie. 2017;643(23):2088-2094.
doi:10.1002/zaac.201700329 .
Luković, Jelena M., Zagorac, Dejan, Schoen, J. Christian, Zagorac, Jelena B., Jordanov, Dragana, Volkov-Husović, Tatjana, Matović, Branko, "Tungsten Disilicide (WSi2): Synthesis, Characterization, and Prediction of New Crystal Structures" in Zeitschrift fur Anorganische und Allgemeine Chemie, 643, no. 23 (2017):2088-2094,
https://doi.org/10.1002/zaac.201700329 . .
10
12
11

Theoretical investigation of interaction of hydrogen and intermetallic compound YCo5

Radaković, Jana; Batalović, Katarina; Umićević, Ana; Miletic, G. I.

(2017)

TY  - JOUR
AU  - Radaković, Jana
AU  - Batalović, Katarina
AU  - Umićević, Ana
AU  - Miletic, G. I.
PY  - 2017
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1772
AB  - Stability, magnetic properties, electric field gradients and hyperfine fields of YCo(5)Hx compounds were investigated by using DFT based calculations. Two computational approaches were employed in the study-ultrasoft pseudopotentials with plane waves and all-electron FP(L) APW + lo method. It was found that H atoms prefer off-centered or centered octahedral sites. Enthalpies of formation for alpha - GT beta transition were calculated. Inclusion of zero-point correction reduces agreement between theoretical values of enthalpy of formation obtained from spin-polarized calculations and experimental value. Comparison of theoretical and experimental spin magnetic moments of different YCo5Hx compounds resulted in a reasonable agreement between present theoretical results and previous experimental and theoretical data. Magnetocrystalline anisotropy energy (MAE) was calculated for intermetallic compound YCo5. Reasonable agreement was found between MAE obtained in the present study and the corresponding theoretical and experimental values obtained in earlier studies. (C) 2017 Elsevier B.V. All rights reserved.
T2  - Journal of Alloys and Compounds
T1  - Theoretical investigation of interaction of hydrogen and intermetallic compound YCo5
VL  - 726
SP  - 1085
EP  - 1091
DO  - 10.1016/j.jallcom.2017.08.056
ER  - 
@article{
author = "Radaković, Jana and Batalović, Katarina and Umićević, Ana and Miletic, G. I.",
year = "2017",
abstract = "Stability, magnetic properties, electric field gradients and hyperfine fields of YCo(5)Hx compounds were investigated by using DFT based calculations. Two computational approaches were employed in the study-ultrasoft pseudopotentials with plane waves and all-electron FP(L) APW + lo method. It was found that H atoms prefer off-centered or centered octahedral sites. Enthalpies of formation for alpha - GT beta transition were calculated. Inclusion of zero-point correction reduces agreement between theoretical values of enthalpy of formation obtained from spin-polarized calculations and experimental value. Comparison of theoretical and experimental spin magnetic moments of different YCo5Hx compounds resulted in a reasonable agreement between present theoretical results and previous experimental and theoretical data. Magnetocrystalline anisotropy energy (MAE) was calculated for intermetallic compound YCo5. Reasonable agreement was found between MAE obtained in the present study and the corresponding theoretical and experimental values obtained in earlier studies. (C) 2017 Elsevier B.V. All rights reserved.",
journal = "Journal of Alloys and Compounds",
title = "Theoretical investigation of interaction of hydrogen and intermetallic compound YCo5",
volume = "726",
pages = "1085-1091",
doi = "10.1016/j.jallcom.2017.08.056"
}
Radaković, J., Batalović, K., Umićević, A.,& Miletic, G. I.. (2017). Theoretical investigation of interaction of hydrogen and intermetallic compound YCo5. in Journal of Alloys and Compounds, 726, 1085-1091.
https://doi.org/10.1016/j.jallcom.2017.08.056
Radaković J, Batalović K, Umićević A, Miletic GI. Theoretical investigation of interaction of hydrogen and intermetallic compound YCo5. in Journal of Alloys and Compounds. 2017;726:1085-1091.
doi:10.1016/j.jallcom.2017.08.056 .
Radaković, Jana, Batalović, Katarina, Umićević, Ana, Miletic, G. I., "Theoretical investigation of interaction of hydrogen and intermetallic compound YCo5" in Journal of Alloys and Compounds, 726 (2017):1085-1091,
https://doi.org/10.1016/j.jallcom.2017.08.056 . .

Critical behavior of the van derWaals bonded ferromagnet Fe3-xGeTe2

Liu, Yu; Ivanovski, Valentin N.; Petrović, Čedomir

(2017)

TY  - JOUR
AU  - Liu, Yu
AU  - Ivanovski, Valentin N.
AU  - Petrović, Čedomir
PY  - 2017
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1795
AB  - The critical properties of the single-crystalline van der Waals bonded ferromagnet Fe3-xGeTe2 were investigated by bulk dc magnetization around the paramagnetic to ferromagnetic (FM) phase transition. The Fe3-xGeTe2 single crystals grown by self-flux method with Fe deficiency x approximate to 0.36 exhibit bulk FM ordering below T-c = 152 K. The Mossbauer spectroscopy was used to provide information on defects and local atomic environment in such crystals. Critical exponents beta = 0.372(4) with a critical temperature T-c = 151.25(5) K and gamma = 1.265(15) with T-c = 151.17(12) K are obtained by the Kouvel-Fisher method, whereas d = 4.50(1) is obtained by a critical isotherm analysis at T-c = 151 K. These critical exponents obey theWidom scaling relation delta = 1 + gamma/beta, indicating self-consistency of the obtained values. With these critical exponents the isothermM(H) curves below and above the critical temperatures collapse into two independent universal branches, obeying the single scaling equation m = f +/- (h), where m and h are renormalized magnetization and field, respectively. The exponents determined in this study are close to those calculated from the results of the renormalization group approach for a heuristic model of three-dimensional Heisenberg (d = 3, n = 3) spins coupled with the attractive long-range interactions between spins that decay as J (r) approximate to r(-(3+ sigma)) with sigma = 1.89.
T2  - Physical Review B: Condensed Matter and Materials Physics
T1  - Critical behavior of the van derWaals bonded ferromagnet Fe3-xGeTe2
VL  - 96
IS  - 14
DO  - 10.1103/PhysRevB.96.144429
ER  - 
@article{
author = "Liu, Yu and Ivanovski, Valentin N. and Petrović, Čedomir",
year = "2017",
abstract = "The critical properties of the single-crystalline van der Waals bonded ferromagnet Fe3-xGeTe2 were investigated by bulk dc magnetization around the paramagnetic to ferromagnetic (FM) phase transition. The Fe3-xGeTe2 single crystals grown by self-flux method with Fe deficiency x approximate to 0.36 exhibit bulk FM ordering below T-c = 152 K. The Mossbauer spectroscopy was used to provide information on defects and local atomic environment in such crystals. Critical exponents beta = 0.372(4) with a critical temperature T-c = 151.25(5) K and gamma = 1.265(15) with T-c = 151.17(12) K are obtained by the Kouvel-Fisher method, whereas d = 4.50(1) is obtained by a critical isotherm analysis at T-c = 151 K. These critical exponents obey theWidom scaling relation delta = 1 + gamma/beta, indicating self-consistency of the obtained values. With these critical exponents the isothermM(H) curves below and above the critical temperatures collapse into two independent universal branches, obeying the single scaling equation m = f +/- (h), where m and h are renormalized magnetization and field, respectively. The exponents determined in this study are close to those calculated from the results of the renormalization group approach for a heuristic model of three-dimensional Heisenberg (d = 3, n = 3) spins coupled with the attractive long-range interactions between spins that decay as J (r) approximate to r(-(3+ sigma)) with sigma = 1.89.",
journal = "Physical Review B: Condensed Matter and Materials Physics",
title = "Critical behavior of the van derWaals bonded ferromagnet Fe3-xGeTe2",
volume = "96",
number = "14",
doi = "10.1103/PhysRevB.96.144429"
}
Liu, Y., Ivanovski, V. N.,& Petrović, Č.. (2017). Critical behavior of the van derWaals bonded ferromagnet Fe3-xGeTe2. in Physical Review B: Condensed Matter and Materials Physics, 96(14).
https://doi.org/10.1103/PhysRevB.96.144429
Liu Y, Ivanovski VN, Petrović Č. Critical behavior of the van derWaals bonded ferromagnet Fe3-xGeTe2. in Physical Review B: Condensed Matter and Materials Physics. 2017;96(14).
doi:10.1103/PhysRevB.96.144429 .
Liu, Yu, Ivanovski, Valentin N., Petrović, Čedomir, "Critical behavior of the van derWaals bonded ferromagnet Fe3-xGeTe2" in Physical Review B: Condensed Matter and Materials Physics, 96, no. 14 (2017),
https://doi.org/10.1103/PhysRevB.96.144429 . .
1
38
40

Modification of N-doped TiO2 photocatalysts using noble metals (Pt, Pd) - a combined XPS and DFT study

Batalović, Katarina; Bundaleski, Nenad; Radaković, Jana; Abazović, Nadica; Mitrić, Miodrag; Silva, R. A.; Savić, Milijana; Belošević-Čavor, Jelena; Rakočević, Zlatko Lj.; Rangel, C. M.

(2017)

TY  - JOUR
AU  - Batalović, Katarina
AU  - Bundaleski, Nenad
AU  - Radaković, Jana
AU  - Abazović, Nadica
AU  - Mitrić, Miodrag
AU  - Silva, R. A.
AU  - Savić, Milijana
AU  - Belošević-Čavor, Jelena
AU  - Rakočević, Zlatko Lj.
AU  - Rangel, C. M.
PY  - 2017
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1456
AB  - Nitrogen-doped TiO2 (N-TiO2) is considered as one of the most promising materials for various photocatalytic applications, while noble metals Pd and Pt are known as good catalysts for hydrogen evolution. This work focuses on the determination of structural and electronic modifications of N-TiO2, achieved by noble metal deposition at the surface, as a starting indicator for potential applications. We focus on the properties of easily synthesized nanocrystalline nitrogen-doped anatase TiO2, modified by depositing small amounts of Pd (0.05 wt%) and Pt (0.10 wt%), aiming to demonstrate efficient enhancement of optical properties. The chemical states of dopants are studied in detail, using X-ray photoemission spectroscopy, to address the potential of N-TiO2 to act as a support for metallic nanoparticles. DFT calculations are used to resolve substitutional from interstitial nitrogen doping of anatase TiO2, as well as to study the combined effect of nitrogen doping and oxygen vacancy formation. Based on the binding energies calculated using Slaters transition state theory, dominant contribution to the N 1s binding energy at 399.8 eV is ascribed to interstitially doped nitrogen in anatase TiO2. Given that both structure and photocatalytic properties depend greatly on the synthesis procedure, this work contributes further to establishing correlation between the structure and optical properties of the noble metal modified N-TiO2 system.
T2  - Physical Chemistry Chemical Physics
T1  - Modification of N-doped TiO2 photocatalysts using noble metals (Pt, Pd) - a combined XPS and DFT study
VL  - 19
IS  - 10
SP  - 7062
EP  - 7071
DO  - 10.1039/c7cp00188f
ER  - 
@article{
author = "Batalović, Katarina and Bundaleski, Nenad and Radaković, Jana and Abazović, Nadica and Mitrić, Miodrag and Silva, R. A. and Savić, Milijana and Belošević-Čavor, Jelena and Rakočević, Zlatko Lj. and Rangel, C. M.",
year = "2017",
abstract = "Nitrogen-doped TiO2 (N-TiO2) is considered as one of the most promising materials for various photocatalytic applications, while noble metals Pd and Pt are known as good catalysts for hydrogen evolution. This work focuses on the determination of structural and electronic modifications of N-TiO2, achieved by noble metal deposition at the surface, as a starting indicator for potential applications. We focus on the properties of easily synthesized nanocrystalline nitrogen-doped anatase TiO2, modified by depositing small amounts of Pd (0.05 wt%) and Pt (0.10 wt%), aiming to demonstrate efficient enhancement of optical properties. The chemical states of dopants are studied in detail, using X-ray photoemission spectroscopy, to address the potential of N-TiO2 to act as a support for metallic nanoparticles. DFT calculations are used to resolve substitutional from interstitial nitrogen doping of anatase TiO2, as well as to study the combined effect of nitrogen doping and oxygen vacancy formation. Based on the binding energies calculated using Slaters transition state theory, dominant contribution to the N 1s binding energy at 399.8 eV is ascribed to interstitially doped nitrogen in anatase TiO2. Given that both structure and photocatalytic properties depend greatly on the synthesis procedure, this work contributes further to establishing correlation between the structure and optical properties of the noble metal modified N-TiO2 system.",
journal = "Physical Chemistry Chemical Physics",
title = "Modification of N-doped TiO2 photocatalysts using noble metals (Pt, Pd) - a combined XPS and DFT study",
volume = "19",
number = "10",
pages = "7062-7071",
doi = "10.1039/c7cp00188f"
}
Batalović, K., Bundaleski, N., Radaković, J., Abazović, N., Mitrić, M., Silva, R. A., Savić, M., Belošević-Čavor, J., Rakočević, Z. Lj.,& Rangel, C. M.. (2017). Modification of N-doped TiO2 photocatalysts using noble metals (Pt, Pd) - a combined XPS and DFT study. in Physical Chemistry Chemical Physics, 19(10), 7062-7071.
https://doi.org/10.1039/c7cp00188f
Batalović K, Bundaleski N, Radaković J, Abazović N, Mitrić M, Silva RA, Savić M, Belošević-Čavor J, Rakočević ZL, Rangel CM. Modification of N-doped TiO2 photocatalysts using noble metals (Pt, Pd) - a combined XPS and DFT study. in Physical Chemistry Chemical Physics. 2017;19(10):7062-7071.
doi:10.1039/c7cp00188f .
Batalović, Katarina, Bundaleski, Nenad, Radaković, Jana, Abazović, Nadica, Mitrić, Miodrag, Silva, R. A., Savić, Milijana, Belošević-Čavor, Jelena, Rakočević, Zlatko Lj., Rangel, C. M., "Modification of N-doped TiO2 photocatalysts using noble metals (Pt, Pd) - a combined XPS and DFT study" in Physical Chemistry Chemical Physics, 19, no. 10 (2017):7062-7071,
https://doi.org/10.1039/c7cp00188f . .
1
35
29
33

BiFeO3 perovskites: A multidisciplinary approach to multiferroics

Čebela, Maria; Zagorac, Dejan; Batalović, Katarina; Radaković, Jana; Stojadinovic, Bojan; Spasojević, Vojislav; Hercigonja, Radmila V.

(2017)

TY  - JOUR
AU  - Čebela, Maria
AU  - Zagorac, Dejan
AU  - Batalović, Katarina
AU  - Radaković, Jana
AU  - Stojadinovic, Bojan
AU  - Spasojević, Vojislav
AU  - Hercigonja, Radmila V.
PY  - 2017
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1353
AB  - Bismuth ferrite (BiFeO3) is one of the most studied multiferroic system with a large number of published articles. This is mainly because BiFeO3 material possesses both ferromagnetic and ferroelectric properties observed at room temperature, which opens great possibility for industrial and technological applications. Well crystallized single-crystal BiFeO3 nanopowder has been successfully synthesized with the hydrothermal method. The phase composition of the synthesized samples was determined by the x-ray diffraction (XRD) analysis, and the results showed that synthesized material crystallizes in the space group R3c as alpha-BiFeO3 phase, which was confirmed by the previous experiments. In addition, a structure prediction has been performed and 11 additional BiFeO3 modifications have been proposed. In the next phase, an ab initio optimization of predicted structures has been performed and the structure of the gamma-form has been elucidated. Furthermore, electronic and magnetic properties of BiFeO3 were investigated using combination of experimental and theoretical methods. Spectroscopic Ellipsometry has been used to study electronic properties of BiFeO3, while magnetic behavior of synthesized material was investigated by SQUID. Finally, theoretical studies were performed using a full potential linearized augmented plane-waves plus local orbital (FP(L)APW+lo) method, based on density functional theory (DFT).
T2  - Ceramics International
T1  - BiFeO3 perovskites: A multidisciplinary approach to multiferroics
VL  - 43
IS  - 1
SP  - 1256
EP  - 1264
DO  - 10.1016/j.ceramint.2016.10.074
ER  - 
@article{
author = "Čebela, Maria and Zagorac, Dejan and Batalović, Katarina and Radaković, Jana and Stojadinovic, Bojan and Spasojević, Vojislav and Hercigonja, Radmila V.",
year = "2017",
abstract = "Bismuth ferrite (BiFeO3) is one of the most studied multiferroic system with a large number of published articles. This is mainly because BiFeO3 material possesses both ferromagnetic and ferroelectric properties observed at room temperature, which opens great possibility for industrial and technological applications. Well crystallized single-crystal BiFeO3 nanopowder has been successfully synthesized with the hydrothermal method. The phase composition of the synthesized samples was determined by the x-ray diffraction (XRD) analysis, and the results showed that synthesized material crystallizes in the space group R3c as alpha-BiFeO3 phase, which was confirmed by the previous experiments. In addition, a structure prediction has been performed and 11 additional BiFeO3 modifications have been proposed. In the next phase, an ab initio optimization of predicted structures has been performed and the structure of the gamma-form has been elucidated. Furthermore, electronic and magnetic properties of BiFeO3 were investigated using combination of experimental and theoretical methods. Spectroscopic Ellipsometry has been used to study electronic properties of BiFeO3, while magnetic behavior of synthesized material was investigated by SQUID. Finally, theoretical studies were performed using a full potential linearized augmented plane-waves plus local orbital (FP(L)APW+lo) method, based on density functional theory (DFT).",
journal = "Ceramics International",
title = "BiFeO3 perovskites: A multidisciplinary approach to multiferroics",
volume = "43",
number = "1",
pages = "1256-1264",
doi = "10.1016/j.ceramint.2016.10.074"
}
Čebela, M., Zagorac, D., Batalović, K., Radaković, J., Stojadinovic, B., Spasojević, V.,& Hercigonja, R. V.. (2017). BiFeO3 perovskites: A multidisciplinary approach to multiferroics. in Ceramics International, 43(1), 1256-1264.
https://doi.org/10.1016/j.ceramint.2016.10.074
Čebela M, Zagorac D, Batalović K, Radaković J, Stojadinovic B, Spasojević V, Hercigonja RV. BiFeO3 perovskites: A multidisciplinary approach to multiferroics. in Ceramics International. 2017;43(1):1256-1264.
doi:10.1016/j.ceramint.2016.10.074 .
Čebela, Maria, Zagorac, Dejan, Batalović, Katarina, Radaković, Jana, Stojadinovic, Bojan, Spasojević, Vojislav, Hercigonja, Radmila V., "BiFeO3 perovskites: A multidisciplinary approach to multiferroics" in Ceramics International, 43, no. 1 (2017):1256-1264,
https://doi.org/10.1016/j.ceramint.2016.10.074 . .
44
39
38

Barium Sulfide under Pressure: Discovery of Metastable Polymorphs and Investigation of Electronic Properties on ab Initio Level

Zagorac, Dejan; Doll, Klaus; Zagorac, Jelena B.; Jordanov, Dragana; Matović, Branko

(2017)

TY  - JOUR
AU  - Zagorac, Dejan
AU  - Doll, Klaus
AU  - Zagorac, Jelena B.
AU  - Jordanov, Dragana
AU  - Matović, Branko
PY  - 2017
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1718
AB  - Barium sulfide (BaS) is an important precursor to other barium compounds with applications from ceramics and flame retardants to luminous paints and additives, and recent research shows potential technological applications in electrical and optical devices. Under normal conditions, BaS crystallizes in the NaCl type of structure, and with the increase in pressure BaS undergoes a structural phase transition to a CsCl type modification. This study presents modeling of barium sulfide under pressure with special focus on structural aspects and electronic properties. We predict metastable BaS polymorphs which have not yet been observed in the experiment or in previous calculations, and we investigated their vibrational and thermodynamical properties. Furthermore, we investigate the electronic properties of experimentally known structures as well as novel predicted modifications of BaS on ab initio level using Hartree-Fock, GGA-PBE, and the hybrid B3LYP functional. In this way, we address new possibilities of synthesizing BaS and possible band gap tuning which can have great applications in optoelectrical technologies.
T2  - Inorganic Chemistry
T1  - Barium Sulfide under Pressure: Discovery of Metastable Polymorphs and Investigation of Electronic Properties on ab Initio Level
VL  - 56
IS  - 17
SP  - 10644
EP  - 10654
DO  - 10.1021/acs.inorgchem.7b01617
ER  - 
@article{
author = "Zagorac, Dejan and Doll, Klaus and Zagorac, Jelena B. and Jordanov, Dragana and Matović, Branko",
year = "2017",
abstract = "Barium sulfide (BaS) is an important precursor to other barium compounds with applications from ceramics and flame retardants to luminous paints and additives, and recent research shows potential technological applications in electrical and optical devices. Under normal conditions, BaS crystallizes in the NaCl type of structure, and with the increase in pressure BaS undergoes a structural phase transition to a CsCl type modification. This study presents modeling of barium sulfide under pressure with special focus on structural aspects and electronic properties. We predict metastable BaS polymorphs which have not yet been observed in the experiment or in previous calculations, and we investigated their vibrational and thermodynamical properties. Furthermore, we investigate the electronic properties of experimentally known structures as well as novel predicted modifications of BaS on ab initio level using Hartree-Fock, GGA-PBE, and the hybrid B3LYP functional. In this way, we address new possibilities of synthesizing BaS and possible band gap tuning which can have great applications in optoelectrical technologies.",
journal = "Inorganic Chemistry",
title = "Barium Sulfide under Pressure: Discovery of Metastable Polymorphs and Investigation of Electronic Properties on ab Initio Level",
volume = "56",
number = "17",
pages = "10644-10654",
doi = "10.1021/acs.inorgchem.7b01617"
}
Zagorac, D., Doll, K., Zagorac, J. B., Jordanov, D.,& Matović, B.. (2017). Barium Sulfide under Pressure: Discovery of Metastable Polymorphs and Investigation of Electronic Properties on ab Initio Level. in Inorganic Chemistry, 56(17), 10644-10654.
https://doi.org/10.1021/acs.inorgchem.7b01617
Zagorac D, Doll K, Zagorac JB, Jordanov D, Matović B. Barium Sulfide under Pressure: Discovery of Metastable Polymorphs and Investigation of Electronic Properties on ab Initio Level. in Inorganic Chemistry. 2017;56(17):10644-10654.
doi:10.1021/acs.inorgchem.7b01617 .
Zagorac, Dejan, Doll, Klaus, Zagorac, Jelena B., Jordanov, Dragana, Matović, Branko, "Barium Sulfide under Pressure: Discovery of Metastable Polymorphs and Investigation of Electronic Properties on ab Initio Level" in Inorganic Chemistry, 56, no. 17 (2017):10644-10654,
https://doi.org/10.1021/acs.inorgchem.7b01617 . .
1
10
12
12