Novaković, Nikola

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Authority KeyName Variants
orcid::0000-0001-9031-860X
  • Novaković, Nikola (59)
Projects
Synthesis, processing and characterization of nanostructured materials for application in the field of energy, mechanical engineering, environmental protection and biomedicine Optoelectronics nanodimension systems - the rout towards applications
Istraživanja lokalnih struktura i klastera u čvrstom stanju ELISA - European Light Sources Activities - Synchrotrons and Free Electron Lasers
Investigation of intermetallics and semiconductors and possible application in renewable energy sources Nanostructured multifunctional materials and nanocomposites
ENEA, Italian National Agency for New Technologies, Energy and Sustainable Economic Development, project HYDROSTORE - Italian Industria Program [EEO I 00004], COST Action MP1103 Nanostructured materials for solid state hydrogen storage HASYLAB ' DESY
HASYLAB ' DESY [I-20100379 EC] ESTEEM 2 - Enabling Science and Technology through European Electron Microscopy
Physics and Chemistry with Ion Beams Kvantni modeli otvorenih sistema
Strukturne i magnetne osobine nanočestičnih i polikristalnih oksida retkih zemalja i 3d metala. Sinteza i osobine nanostrukturnih metalnih, intermetalnih i kompozitnih materijala
Struktura, termodinamičke i elektrohemijske osobine materijala za konverziju energije i nove tehnologije Ministry of Science and Technological development of Republic of Serbia [141009, 142027]
Ministry of Science and Technological Development of Republic of Serbia [142027, 141009] MSEP of Serbia [142027, 141009, 142047]
Program of scientific and technological cooperation between Republic of Serbia and Republic of Portugal [451-03-02328/2012-14/03], Portuguese Research Grant through FCT-MEC [Pest-OE/FIS/UI0068/2011] Serbian Ministry of Science and Technology
Serbian Ministry of Science and Technology [141009, 142016, 142027] Spanish MICINN [IB2010SE-00191, MAT2011-22780]

Author's Bibliography

DFT study of boron doped MgH2: Bonding mechanism, hydrogen diffusion and desorption

Kurko, Sandra V.; Paskaš Mamula, Bojana; Rmuš, Jelena; Grbović-Novaković, Jasmina; Novaković, Nikola

(2020)

TY  - JOUR
AU  - Kurko, Sandra V.
AU  - Paskaš Mamula, Bojana
AU  - Rmuš, Jelena
AU  - Grbović-Novaković, Jasmina
AU  - Novaković, Nikola
PY  - 2020
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/8560
AB  - The impact of boron doping on MgH2 bonding mechanism, hydrogen diffusion and desorption was calculated using density functional theory (DFT). Atomic interactions in doped and non-doped system and its influence on hydrogen and vacancy diffusion were studied in bulk hydride. Slab calculations were performed to study hydrogen desorption energies from (110) boron doped surface and its dependence on the surface configuration and depth position. To study kinetics of hydrogen diffusion in boron vicinity and hydrogen molecule desorption activation energies from boron doped and non-doped (110) MgH2 surface Nudged Elastic Band (NEB) method was used. Results showed that boron forms stronger, covalent bonds with hydrogen causing the destabilization in its first and second coordination. This leads to lower hydrogen desorption energies and improved hydrogen diffusion, while the impact on the energy barriers for H2 desorption from hydride (110) surface is less pronounced. © 2019 Hydrogen Energy Publications LLC
T2  - International Journal of Hydrogen Energy
T1  - DFT study of boron doped MgH2: Bonding mechanism, hydrogen diffusion and desorption
VL  - 45
IS  - 14
SP  - 7947
EP  - 7957
DO  - 10.1016/j.ijhydene.2019.05.015
ER  - 
@article{
author = "Kurko, Sandra V. and Paskaš Mamula, Bojana and Rmuš, Jelena and Grbović-Novaković, Jasmina and Novaković, Nikola",
year = "2020",
abstract = "The impact of boron doping on MgH2 bonding mechanism, hydrogen diffusion and desorption was calculated using density functional theory (DFT). Atomic interactions in doped and non-doped system and its influence on hydrogen and vacancy diffusion were studied in bulk hydride. Slab calculations were performed to study hydrogen desorption energies from (110) boron doped surface and its dependence on the surface configuration and depth position. To study kinetics of hydrogen diffusion in boron vicinity and hydrogen molecule desorption activation energies from boron doped and non-doped (110) MgH2 surface Nudged Elastic Band (NEB) method was used. Results showed that boron forms stronger, covalent bonds with hydrogen causing the destabilization in its first and second coordination. This leads to lower hydrogen desorption energies and improved hydrogen diffusion, while the impact on the energy barriers for H2 desorption from hydride (110) surface is less pronounced. © 2019 Hydrogen Energy Publications LLC",
journal = "International Journal of Hydrogen Energy",
title = "DFT study of boron doped MgH2: Bonding mechanism, hydrogen diffusion and desorption",
volume = "45",
number = "14",
pages = "7947-7957",
doi = "10.1016/j.ijhydene.2019.05.015"
}
Kurko, S. V., Paskaš Mamula, B., Rmuš, J., Grbović-Novaković, J.,& Novaković, N.. (2020). DFT study of boron doped MgH2: Bonding mechanism, hydrogen diffusion and desorption. in International Journal of Hydrogen Energy, 45(14), 7947-7957.
https://doi.org/10.1016/j.ijhydene.2019.05.015
Kurko SV, Paskaš Mamula B, Rmuš J, Grbović-Novaković J, Novaković N. DFT study of boron doped MgH2: Bonding mechanism, hydrogen diffusion and desorption. in International Journal of Hydrogen Energy. 2020;45(14):7947-7957.
doi:10.1016/j.ijhydene.2019.05.015 .
Kurko, Sandra V., Paskaš Mamula, Bojana, Rmuš, Jelena, Grbović-Novaković, Jasmina, Novaković, Nikola, "DFT study of boron doped MgH2: Bonding mechanism, hydrogen diffusion and desorption" in International Journal of Hydrogen Energy, 45, no. 14 (2020):7947-7957,
https://doi.org/10.1016/j.ijhydene.2019.05.015 . .
11
10
11

Preface: The 3rd International Symposium on Materials for Energy Storage and Conversion (mESC-IS2018)

Novaković, Nikola; Kurko, Sandra V.; Grbović-Novaković, Jasmina

(2020)

TY  - GEN
AU  - Novaković, Nikola
AU  - Kurko, Sandra V.
AU  - Grbović-Novaković, Jasmina
PY  - 2020
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8798
T2  - International Journal of Hydrogen Energy
T1  - Preface: The 3rd International Symposium on Materials for Energy Storage and Conversion (mESC-IS2018)
VL  - 45
IS  - 14
SP  - 7873
DO  - 10.1016/j.ijhydene.2019.12.047
ER  - 
@misc{
author = "Novaković, Nikola and Kurko, Sandra V. and Grbović-Novaković, Jasmina",
year = "2020",
journal = "International Journal of Hydrogen Energy",
title = "Preface: The 3rd International Symposium on Materials for Energy Storage and Conversion (mESC-IS2018)",
volume = "45",
number = "14",
pages = "7873",
doi = "10.1016/j.ijhydene.2019.12.047"
}
Novaković, N., Kurko, S. V.,& Grbović-Novaković, J.. (2020). Preface: The 3rd International Symposium on Materials for Energy Storage and Conversion (mESC-IS2018). in International Journal of Hydrogen Energy, 45(14), 7873.
https://doi.org/10.1016/j.ijhydene.2019.12.047
Novaković N, Kurko SV, Grbović-Novaković J. Preface: The 3rd International Symposium on Materials for Energy Storage and Conversion (mESC-IS2018). in International Journal of Hydrogen Energy. 2020;45(14):7873.
doi:10.1016/j.ijhydene.2019.12.047 .
Novaković, Nikola, Kurko, Sandra V., Grbović-Novaković, Jasmina, "Preface: The 3rd International Symposium on Materials for Energy Storage and Conversion (mESC-IS2018)" in International Journal of Hydrogen Energy, 45, no. 14 (2020):7873,
https://doi.org/10.1016/j.ijhydene.2019.12.047 . .

Survey of electronic properties and local structures around Fe in selected multinary chalcogenides

Radisavljević, Ivana; Novaković, Nikola; Mahnke, Heinz-Eberhard; Andrić, Velibor; Kurko, Sandra V.; Milivojević, Dušan; Romčević, Nebojša Ž.; Ivanović, Nenad

(2019)

TY  - JOUR
AU  - Radisavljević, Ivana
AU  - Novaković, Nikola
AU  - Mahnke, Heinz-Eberhard
AU  - Andrić, Velibor
AU  - Kurko, Sandra V.
AU  - Milivojević, Dušan
AU  - Romčević, Nebojša Ž.
AU  - Ivanović, Nenad
PY  - 2019
UR  - https://linkinghub.elsevier.com/retrieve/pii/S0925838818347200
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/8004
AB  - Paper presents detailed studies of local and electronic structure around Fe in Cd0.97Fe0.03Te, Cd0.98Fe0.02Te0.97Se0.03 and Cd0.99Fe0.01Te0.91S0.09 multinary chalcogenides by means of X–ray absorption fine structure (XAFS), X–ray magnetic circular dichroism (XMCD) and electron paramagnetic resonance (EPR) measurements. In addition, electronic consequences of Fe incorporation into CdTe semiconductor host were studied by means of first principles calculations. In order to improve accuracy of the calculated total energies, the band gaps and the band edge positions, special attention is paid to the treatment of exchange–correlation interaction and the description of highly localized Fe 3d–states. Also, the Bader theory of the topological properties of the electron charge density is used to access details of the nature, strength and distribution of the (next) nearest neighbour bonds. Local and electronic structure around Fe in Cd0.97Fe0.03Te and Cd0.98Fe0.02Te0.97Se0.03 systems have been found to exhibit similar characteristics, since the first coordination sphere around Fe comprises four Te atoms located at approximately the same distance. In Cd0.99Fe0.01Te0.91S0.09 system, however, local bimodal distribution of distances has been revealed, with one Fe–Te bond replaced with much shorter Fe–S bond, resulting in much stronger crystal–field. Along with the crystal field effect, the spin–orbit interaction has proven to play decisive role in determining the nature of Fe doped CdTe systems. While the systems with higher Fe concentrations (25 at.%) are intrinsic insulators, in systems with only 3.125 at.% Fe one spin channel contributes to the density of states at the Fermi level, which makes them suitable for spin selective electronic transport applications. © 2018 Elsevier B.V.
T2  - Journal of Alloys and Compounds
T1  - Survey of electronic properties and local structures around Fe in selected multinary chalcogenides
VL  - 782
SP  - 160
EP  - 169
DO  - 10.1016/j.jallcom.2018.12.167
ER  - 
@article{
author = "Radisavljević, Ivana and Novaković, Nikola and Mahnke, Heinz-Eberhard and Andrić, Velibor and Kurko, Sandra V. and Milivojević, Dušan and Romčević, Nebojša Ž. and Ivanović, Nenad",
year = "2019",
abstract = "Paper presents detailed studies of local and electronic structure around Fe in Cd0.97Fe0.03Te, Cd0.98Fe0.02Te0.97Se0.03 and Cd0.99Fe0.01Te0.91S0.09 multinary chalcogenides by means of X–ray absorption fine structure (XAFS), X–ray magnetic circular dichroism (XMCD) and electron paramagnetic resonance (EPR) measurements. In addition, electronic consequences of Fe incorporation into CdTe semiconductor host were studied by means of first principles calculations. In order to improve accuracy of the calculated total energies, the band gaps and the band edge positions, special attention is paid to the treatment of exchange–correlation interaction and the description of highly localized Fe 3d–states. Also, the Bader theory of the topological properties of the electron charge density is used to access details of the nature, strength and distribution of the (next) nearest neighbour bonds. Local and electronic structure around Fe in Cd0.97Fe0.03Te and Cd0.98Fe0.02Te0.97Se0.03 systems have been found to exhibit similar characteristics, since the first coordination sphere around Fe comprises four Te atoms located at approximately the same distance. In Cd0.99Fe0.01Te0.91S0.09 system, however, local bimodal distribution of distances has been revealed, with one Fe–Te bond replaced with much shorter Fe–S bond, resulting in much stronger crystal–field. Along with the crystal field effect, the spin–orbit interaction has proven to play decisive role in determining the nature of Fe doped CdTe systems. While the systems with higher Fe concentrations (25 at.%) are intrinsic insulators, in systems with only 3.125 at.% Fe one spin channel contributes to the density of states at the Fermi level, which makes them suitable for spin selective electronic transport applications. © 2018 Elsevier B.V.",
journal = "Journal of Alloys and Compounds",
title = "Survey of electronic properties and local structures around Fe in selected multinary chalcogenides",
volume = "782",
pages = "160-169",
doi = "10.1016/j.jallcom.2018.12.167"
}
Radisavljević, I., Novaković, N., Mahnke, H., Andrić, V., Kurko, S. V., Milivojević, D., Romčević, N. Ž.,& Ivanović, N.. (2019). Survey of electronic properties and local structures around Fe in selected multinary chalcogenides. in Journal of Alloys and Compounds, 782, 160-169.
https://doi.org/10.1016/j.jallcom.2018.12.167
Radisavljević I, Novaković N, Mahnke H, Andrić V, Kurko SV, Milivojević D, Romčević NŽ, Ivanović N. Survey of electronic properties and local structures around Fe in selected multinary chalcogenides. in Journal of Alloys and Compounds. 2019;782:160-169.
doi:10.1016/j.jallcom.2018.12.167 .
Radisavljević, Ivana, Novaković, Nikola, Mahnke, Heinz-Eberhard, Andrić, Velibor, Kurko, Sandra V., Milivojević, Dušan, Romčević, Nebojša Ž., Ivanović, Nenad, "Survey of electronic properties and local structures around Fe in selected multinary chalcogenides" in Journal of Alloys and Compounds, 782 (2019):160-169,
https://doi.org/10.1016/j.jallcom.2018.12.167 . .
1
1
1

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  - http://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  - http://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

DFT Calculations to Study Hydrogen Localization and Diffusion in Disordered Bcc Ti-V-Cr Alloys

Bavrina, Olga O.; Shelyapina, Marina; Fruchart, Daniel; Novaković, Nikola

(Trans Tech Publications Ltd, 2019)

TY  - CONF
AU  - Bavrina, Olga O.
AU  - Shelyapina, Marina
AU  - Fruchart, Daniel
AU  - Novaković, Nikola
PY  - 2019
UR  - https://www.scientific.net/SSP.289.205
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/8363
AB  - Here we report on the results of our theoretical study of hydrogen localization and motion in disordered bcc Ti-V-Cr alloys. The calculations have been carried out within a DFT supercell approach for a certain composition, namely Ti 0 . 33 V 0 . 27 Cr 0 . 4 for H/M = 1/32. It was found that hydrogen is localized in highly distorted tetrahedral sites formed by different metal species. H atoms are displaced towards titanium. The estimation of the hydrogen diffusion parameters provides the activation energy value of 0.126 eV and the diffusion coefficient at 294 K equal to 1.9 10 - 10 m/s 2 that is in good agreement with available experimental data.
PB  - Trans Tech Publications Ltd
C3  - Solid State Phenomena
T1  - DFT Calculations to Study Hydrogen Localization and Diffusion in Disordered Bcc Ti-V-Cr Alloys
VL  - 289
SP  - 205
EP  - 211
DO  - 10.4028/www.scientific.net/SSP.289.205
ER  - 
@conference{
author = "Bavrina, Olga O. and Shelyapina, Marina and Fruchart, Daniel and Novaković, Nikola",
year = "2019",
abstract = "Here we report on the results of our theoretical study of hydrogen localization and motion in disordered bcc Ti-V-Cr alloys. The calculations have been carried out within a DFT supercell approach for a certain composition, namely Ti 0 . 33 V 0 . 27 Cr 0 . 4 for H/M = 1/32. It was found that hydrogen is localized in highly distorted tetrahedral sites formed by different metal species. H atoms are displaced towards titanium. The estimation of the hydrogen diffusion parameters provides the activation energy value of 0.126 eV and the diffusion coefficient at 294 K equal to 1.9 10 - 10 m/s 2 that is in good agreement with available experimental data.",
publisher = "Trans Tech Publications Ltd",
journal = "Solid State Phenomena",
title = "DFT Calculations to Study Hydrogen Localization and Diffusion in Disordered Bcc Ti-V-Cr Alloys",
volume = "289",
pages = "205-211",
doi = "10.4028/www.scientific.net/SSP.289.205"
}
Bavrina, O. O., Shelyapina, M., Fruchart, D.,& Novaković, N.. (2019). DFT Calculations to Study Hydrogen Localization and Diffusion in Disordered Bcc Ti-V-Cr Alloys. in Solid State Phenomena
Trans Tech Publications Ltd., 289, 205-211.
https://doi.org/10.4028/www.scientific.net/SSP.289.205
Bavrina OO, Shelyapina M, Fruchart D, Novaković N. DFT Calculations to Study Hydrogen Localization and Diffusion in Disordered Bcc Ti-V-Cr Alloys. in Solid State Phenomena. 2019;289:205-211.
doi:10.4028/www.scientific.net/SSP.289.205 .
Bavrina, Olga O., Shelyapina, Marina, Fruchart, Daniel, Novaković, Nikola, "DFT Calculations to Study Hydrogen Localization and Diffusion in Disordered Bcc Ti-V-Cr Alloys" in Solid State Phenomena, 289 (2019):205-211,
https://doi.org/10.4028/www.scientific.net/SSP.289.205 . .
1
1

Bonding mechanism of some simple ionic systems: Bader topological analysis of some alkali halides and hydrides revisited

Paskaš Mamula, Bojana; Kuzmanović, Bojana; Medić-Ilić, Mirjana; Ivanović, Nenad; Novaković, Nikola

(2018)

TY  - JOUR
AU  - Paskaš Mamula, Bojana
AU  - Kuzmanović, Bojana
AU  - Medić-Ilić, Mirjana
AU  - Ivanović, Nenad
AU  - Novaković, Nikola
PY  - 2018
UR  - https://linkinghub.elsevier.com/retrieve/pii/S0921452618304009
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/7718
AB  - The ability of Bader's charge density topology analysis to explain various material properties has been examined for simple ionic systems of alkali halides and alkali hydrides. It was established that despite the fact that most of them share the same rock salt crystal structure phase, some of them belong to different topological classes. This fact was used to explain various experimentally observed properties of these materials, and to discuss their deviations from expected trends. Some phase transitions observed in these systems, and their possible relation to changes in the charge density topology have been also investigated from the same point of view. Reasons for anion-anion bond formation in some of them and its features are discussed, as well.
T2  - Physica B: Condensed Matter
T1  - Bonding mechanism of some simple ionic systems: Bader topological analysis of some alkali halides and hydrides revisited
VL  - 545
SP  - 146
EP  - 151
DO  - 10.1016/j.physb.2018.06.008
ER  - 
@article{
author = "Paskaš Mamula, Bojana and Kuzmanović, Bojana and Medić-Ilić, Mirjana and Ivanović, Nenad and Novaković, Nikola",
year = "2018",
abstract = "The ability of Bader's charge density topology analysis to explain various material properties has been examined for simple ionic systems of alkali halides and alkali hydrides. It was established that despite the fact that most of them share the same rock salt crystal structure phase, some of them belong to different topological classes. This fact was used to explain various experimentally observed properties of these materials, and to discuss their deviations from expected trends. Some phase transitions observed in these systems, and their possible relation to changes in the charge density topology have been also investigated from the same point of view. Reasons for anion-anion bond formation in some of them and its features are discussed, as well.",
journal = "Physica B: Condensed Matter",
title = "Bonding mechanism of some simple ionic systems: Bader topological analysis of some alkali halides and hydrides revisited",
volume = "545",
pages = "146-151",
doi = "10.1016/j.physb.2018.06.008"
}
Paskaš Mamula, B., Kuzmanović, B., Medić-Ilić, M., Ivanović, N.,& Novaković, N.. (2018). Bonding mechanism of some simple ionic systems: Bader topological analysis of some alkali halides and hydrides revisited. in Physica B: Condensed Matter, 545, 146-151.
https://doi.org/10.1016/j.physb.2018.06.008
Paskaš Mamula B, Kuzmanović B, Medić-Ilić M, Ivanović N, Novaković N. Bonding mechanism of some simple ionic systems: Bader topological analysis of some alkali halides and hydrides revisited. in Physica B: Condensed Matter. 2018;545:146-151.
doi:10.1016/j.physb.2018.06.008 .
Paskaš Mamula, Bojana, Kuzmanović, Bojana, Medić-Ilić, Mirjana, Ivanović, Nenad, Novaković, Nikola, "Bonding mechanism of some simple ionic systems: Bader topological analysis of some alkali halides and hydrides revisited" in Physica B: Condensed Matter, 545 (2018):146-151,
https://doi.org/10.1016/j.physb.2018.06.008 . .

In-situ desorption of magnesium hydride irradiated and non-irradiated thin films: Relation to optical properties

Rašković-Lovre, Željka; Kurko, Sandra V.; Ivanović, Nenad; Fernandez, Jose Francisco; Ares, Jose-Ramon; Sturm, Saso; Mongstad, Trygve; Novaković, Nikola; Grbović-Novaković, Jasmina

(2017)

TY  - JOUR
AU  - Rašković-Lovre, Željka
AU  - Kurko, Sandra V.
AU  - Ivanović, Nenad
AU  - Fernandez, Jose Francisco
AU  - Ares, Jose-Ramon
AU  - Sturm, Saso
AU  - Mongstad, Trygve
AU  - Novaković, Nikola
AU  - Grbović-Novaković, Jasmina
PY  - 2017
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/1381
AB  - Processes taking place during hydrogen desorption from MgH2 thin films were investigated in as-prepared samples and samples modified by argon ion irradiation. Irradiation was used to produce well-defined defects with depth distribution. It was shown that the size, shape, and concentration of Mg nuclei formed during hydrogen desorption from MgH2 thin films depend on the characteristics and distribution of the induced defects. In as-prepared samples the shape of Mg nuclei is spherical, while in irradiated samples, it is highly irregular. Variations in sample colour were observed during hydrogen desorption and before the creation of Mg nuclei. DFT calculations showed that the observed variations in the optical properties of samples can be explained by changes in MgH2 electronic structure -the appearance of an H-vacancy band within the MgH2 energy gap. (C) 2016 Elsevier B.V. All rights reserved.
T2  - Journal of Alloys and Compounds
T1  - In-situ desorption of magnesium hydride irradiated and non-irradiated thin films: Relation to optical properties
VL  - 695
SP  - 2381
EP  - 2388
DO  - 10.1016/j.jallcom.2016.11.128
ER  - 
@article{
author = "Rašković-Lovre, Željka and Kurko, Sandra V. and Ivanović, Nenad and Fernandez, Jose Francisco and Ares, Jose-Ramon and Sturm, Saso and Mongstad, Trygve and Novaković, Nikola and Grbović-Novaković, Jasmina",
year = "2017",
abstract = "Processes taking place during hydrogen desorption from MgH2 thin films were investigated in as-prepared samples and samples modified by argon ion irradiation. Irradiation was used to produce well-defined defects with depth distribution. It was shown that the size, shape, and concentration of Mg nuclei formed during hydrogen desorption from MgH2 thin films depend on the characteristics and distribution of the induced defects. In as-prepared samples the shape of Mg nuclei is spherical, while in irradiated samples, it is highly irregular. Variations in sample colour were observed during hydrogen desorption and before the creation of Mg nuclei. DFT calculations showed that the observed variations in the optical properties of samples can be explained by changes in MgH2 electronic structure -the appearance of an H-vacancy band within the MgH2 energy gap. (C) 2016 Elsevier B.V. All rights reserved.",
journal = "Journal of Alloys and Compounds",
title = "In-situ desorption of magnesium hydride irradiated and non-irradiated thin films: Relation to optical properties",
volume = "695",
pages = "2381-2388",
doi = "10.1016/j.jallcom.2016.11.128"
}
Rašković-Lovre, Ž., Kurko, S. V., Ivanović, N., Fernandez, J. F., Ares, J., Sturm, S., Mongstad, T., Novaković, N.,& Grbović-Novaković, J.. (2017). In-situ desorption of magnesium hydride irradiated and non-irradiated thin films: Relation to optical properties. in Journal of Alloys and Compounds, 695, 2381-2388.
https://doi.org/10.1016/j.jallcom.2016.11.128
Rašković-Lovre Ž, Kurko SV, Ivanović N, Fernandez JF, Ares J, Sturm S, Mongstad T, Novaković N, Grbović-Novaković J. In-situ desorption of magnesium hydride irradiated and non-irradiated thin films: Relation to optical properties. in Journal of Alloys and Compounds. 2017;695:2381-2388.
doi:10.1016/j.jallcom.2016.11.128 .
Rašković-Lovre, Željka, Kurko, Sandra V., Ivanović, Nenad, Fernandez, Jose Francisco, Ares, Jose-Ramon, Sturm, Saso, Mongstad, Trygve, Novaković, Nikola, Grbović-Novaković, Jasmina, "In-situ desorption of magnesium hydride irradiated and non-irradiated thin films: Relation to optical properties" in Journal of Alloys and Compounds, 695 (2017):2381-2388,
https://doi.org/10.1016/j.jallcom.2016.11.128 . .
5
4
5

Structural stability and local electronic properties of some EC synthesized magnetite nanopowders

Radisavljević, Ivana; Kuzmanović, Bojana; Novaković, Nikola; Mahnke, Heinz-Eberhard; Vulicevic, L. J.; Kurko, Sandra V.; Ivanović, Nenad

(2017)

TY  - JOUR
AU  - Radisavljević, Ivana
AU  - Kuzmanović, Bojana
AU  - Novaković, Nikola
AU  - Mahnke, Heinz-Eberhard
AU  - Vulicevic, L. J.
AU  - Kurko, Sandra V.
AU  - Ivanović, Nenad
PY  - 2017
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/1383
AB  - Structural and electronic properties, oxidation and aging effect of electrochemically (EC) synthesized magnetite nanopowders (NPs) are studied by means of X-ray diffraction (XRD), X-ray absorption fine structure (XAFS) and X-ray magnetic circular dichroism (XMCD). The obtained results enabled to get a direct insight into the structure and electronic properties of Fe immediate surrounding and to elucidate the influence of preparation conditions on stoichiometry of NPs and their stability in ambient conditions. All investigated NPs are produced as nonestoichiometric Fe3-delta O4 oxide phases, with the lattice constant and the Fe2+/Fe3+ ratio both in-between the values for bulk maghemite and magnetite. NPs synthesized under smaller current density (J = 200 mA/dm(2)) are more magnetite-alike, whereas larger current density (J = 1000 mA/dm(2)) has led to formation of NPs closer to maghemite. Oxidation of magnetite-like NPs is slower, although in the course of time particles agglomerate and oxide penetrates into the core. Maghemite-like NPs oxidize much faster and the oxide layer which is confined close to the particles surface protects the core from further oxidation. In all NPs the fist coordination around Fe is pretty stable against both temperature and oxidation process. The temperature change from 293 K to 20 K considerably affects the second coordination around Fe, which is most likely a consequence of the Verwey transition present in all investigated samples. (C) 2016 Elsevier B.V. All rights reserved.
T2  - Journal of Alloys and Compounds
T1  - Structural stability and local electronic properties of some EC synthesized magnetite nanopowders
VL  - 697
SP  - 409
EP  - 416
DO  - 10.1016/j.jallcom.2016.11.090
ER  - 
@article{
author = "Radisavljević, Ivana and Kuzmanović, Bojana and Novaković, Nikola and Mahnke, Heinz-Eberhard and Vulicevic, L. J. and Kurko, Sandra V. and Ivanović, Nenad",
year = "2017",
abstract = "Structural and electronic properties, oxidation and aging effect of electrochemically (EC) synthesized magnetite nanopowders (NPs) are studied by means of X-ray diffraction (XRD), X-ray absorption fine structure (XAFS) and X-ray magnetic circular dichroism (XMCD). The obtained results enabled to get a direct insight into the structure and electronic properties of Fe immediate surrounding and to elucidate the influence of preparation conditions on stoichiometry of NPs and their stability in ambient conditions. All investigated NPs are produced as nonestoichiometric Fe3-delta O4 oxide phases, with the lattice constant and the Fe2+/Fe3+ ratio both in-between the values for bulk maghemite and magnetite. NPs synthesized under smaller current density (J = 200 mA/dm(2)) are more magnetite-alike, whereas larger current density (J = 1000 mA/dm(2)) has led to formation of NPs closer to maghemite. Oxidation of magnetite-like NPs is slower, although in the course of time particles agglomerate and oxide penetrates into the core. Maghemite-like NPs oxidize much faster and the oxide layer which is confined close to the particles surface protects the core from further oxidation. In all NPs the fist coordination around Fe is pretty stable against both temperature and oxidation process. The temperature change from 293 K to 20 K considerably affects the second coordination around Fe, which is most likely a consequence of the Verwey transition present in all investigated samples. (C) 2016 Elsevier B.V. All rights reserved.",
journal = "Journal of Alloys and Compounds",
title = "Structural stability and local electronic properties of some EC synthesized magnetite nanopowders",
volume = "697",
pages = "409-416",
doi = "10.1016/j.jallcom.2016.11.090"
}
Radisavljević, I., Kuzmanović, B., Novaković, N., Mahnke, H., Vulicevic, L. J., Kurko, S. V.,& Ivanović, N.. (2017). Structural stability and local electronic properties of some EC synthesized magnetite nanopowders. in Journal of Alloys and Compounds, 697, 409-416.
https://doi.org/10.1016/j.jallcom.2016.11.090
Radisavljević I, Kuzmanović B, Novaković N, Mahnke H, Vulicevic LJ, Kurko SV, Ivanović N. Structural stability and local electronic properties of some EC synthesized magnetite nanopowders. in Journal of Alloys and Compounds. 2017;697:409-416.
doi:10.1016/j.jallcom.2016.11.090 .
Radisavljević, Ivana, Kuzmanović, Bojana, Novaković, Nikola, Mahnke, Heinz-Eberhard, Vulicevic, L. J., Kurko, Sandra V., Ivanović, Nenad, "Structural stability and local electronic properties of some EC synthesized magnetite nanopowders" in Journal of Alloys and Compounds, 697 (2017):409-416,
https://doi.org/10.1016/j.jallcom.2016.11.090 . .
7
6
6

Ab-initio study of hydrogen mobility in the vicinity of MgH2-Mg interface: The role of Ti and TiO2

Vujasin, Radojka; Grbović-Novaković, Jasmina; Novaković, Nikola; Giusepponi, Simone; Celino, Massimo

(2017)

TY  - JOUR
AU  - Vujasin, Radojka
AU  - Grbović-Novaković, Jasmina
AU  - Novaković, Nikola
AU  - Giusepponi, Simone
AU  - Celino, Massimo
PY  - 2017
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/1382
AB  - Doping of MgH2 with transition metals and their oxides is well-known procedure to improve its hydrogen (de) sorption properties, namely to lower the temperature of desorption and to achieve the kinetics speedup. In order to assess the influence Ti and TiO2 doping has on H mobility and to characterize structurally and electronically observed differences, MgH2-Mg interface doped with both Ti and TiO2 have been studied using ab-initio interface molecular dynamics and bulk calculations. Results suggest different mechanisms of MgH2 structure destabilization. The presence of dopants significantly stabilize MgH2-Mg interface, which is confirmed by work of adhesion computation. Calculated formation energies show that interface system with doped TiO2 is more stable. In terms of H mobility, molecular dynamics simulations confirm that Ti doping is more effective than TiO2 in lowering the desorption temperature. The mobility of hydrogen atoms close to dopant is much higher in the case of Ti than in the case of TiO2. Electronic structure characterization reveals that oxygen atoms with high electron affinity forms more pronounced ionic bonding with Ti and the other neighbor Mg atoms. This in turn cause a shorter Ti-H bonds in first coordination than in the case of Ti doping and further reduction of H atoms mobility. This is in accordance with molecular dynamics predictions. (C) 2016 Elsevier B.V. All rights reserved.
T2  - Journal of Alloys and Compounds
T1  - Ab-initio study of hydrogen mobility in the vicinity of MgH2-Mg interface: The role of Ti and TiO2
VL  - 696
SP  - 548
EP  - 559
DO  - 10.1016/j.jallcom.2016.11.250
ER  - 
@article{
author = "Vujasin, Radojka and Grbović-Novaković, Jasmina and Novaković, Nikola and Giusepponi, Simone and Celino, Massimo",
year = "2017",
abstract = "Doping of MgH2 with transition metals and their oxides is well-known procedure to improve its hydrogen (de) sorption properties, namely to lower the temperature of desorption and to achieve the kinetics speedup. In order to assess the influence Ti and TiO2 doping has on H mobility and to characterize structurally and electronically observed differences, MgH2-Mg interface doped with both Ti and TiO2 have been studied using ab-initio interface molecular dynamics and bulk calculations. Results suggest different mechanisms of MgH2 structure destabilization. The presence of dopants significantly stabilize MgH2-Mg interface, which is confirmed by work of adhesion computation. Calculated formation energies show that interface system with doped TiO2 is more stable. In terms of H mobility, molecular dynamics simulations confirm that Ti doping is more effective than TiO2 in lowering the desorption temperature. The mobility of hydrogen atoms close to dopant is much higher in the case of Ti than in the case of TiO2. Electronic structure characterization reveals that oxygen atoms with high electron affinity forms more pronounced ionic bonding with Ti and the other neighbor Mg atoms. This in turn cause a shorter Ti-H bonds in first coordination than in the case of Ti doping and further reduction of H atoms mobility. This is in accordance with molecular dynamics predictions. (C) 2016 Elsevier B.V. All rights reserved.",
journal = "Journal of Alloys and Compounds",
title = "Ab-initio study of hydrogen mobility in the vicinity of MgH2-Mg interface: The role of Ti and TiO2",
volume = "696",
pages = "548-559",
doi = "10.1016/j.jallcom.2016.11.250"
}
Vujasin, R., Grbović-Novaković, J., Novaković, N., Giusepponi, S.,& Celino, M.. (2017). Ab-initio study of hydrogen mobility in the vicinity of MgH2-Mg interface: The role of Ti and TiO2. in Journal of Alloys and Compounds, 696, 548-559.
https://doi.org/10.1016/j.jallcom.2016.11.250
Vujasin R, Grbović-Novaković J, Novaković N, Giusepponi S, Celino M. Ab-initio study of hydrogen mobility in the vicinity of MgH2-Mg interface: The role of Ti and TiO2. in Journal of Alloys and Compounds. 2017;696:548-559.
doi:10.1016/j.jallcom.2016.11.250 .
Vujasin, Radojka, Grbović-Novaković, Jasmina, Novaković, Nikola, Giusepponi, Simone, Celino, Massimo, "Ab-initio study of hydrogen mobility in the vicinity of MgH2-Mg interface: The role of Ti and TiO2" in Journal of Alloys and Compounds, 696 (2017):548-559,
https://doi.org/10.1016/j.jallcom.2016.11.250 . .
5
5
5

Fast hydrogen sorption from MgH2-VO2(B) composite materials

Milošević, Sanja S.; Kurko, Sandra V.; Pasquini, Luca; Matović, Ljiljana; Vujasin, Radojka; Novaković, Nikola; Grbović-Novaković, Jasmina

(2016)

TY  - JOUR
AU  - Milošević, Sanja S.
AU  - Kurko, Sandra V.
AU  - Pasquini, Luca
AU  - Matović, Ljiljana
AU  - Vujasin, Radojka
AU  - Novaković, Nikola
AU  - Grbović-Novaković, Jasmina
PY  - 2016
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/274
AB  - The hydrogen sorption kinetics of MgH2-VO2(B) composites synthesised by mechanical milling have been studied. The microstructural properties of composites were characterized by means of X-ray diffraction (XRD), Raman spectroscopy, Scanning electron microscopy (SEM), Particle size analysis (PSD), while sorption behaviour was followed by differential scanning calorimetry (DSC) and Sievert measurements. Results have shown that although desorption temperature reduction is moderate; there is a substantial improvement in hydrogen sorption kinetics. The complete desorption of pure MgH2 at elevated temperature takes place in more than 30 min while the composite fully desorbs in less than 2 min even at lower temperatures. It has been shown that the metastable gamma-MgH2 phase and the point defects have a decisive role in desorption process only in the first sorption cycle, while the second and the subsequent sorption cycles are affected by microstructural and morphological characteristics of the composite. (C) 2015 Elsevier B.V. All rights reserved.
T2  - Journal of Power Sources
T1  - Fast hydrogen sorption from MgH2-VO2(B) composite materials
VL  - 307
SP  - 481
EP  - 488
DO  - 10.1016/j.jpowsour.2015.12.108
ER  - 
@article{
author = "Milošević, Sanja S. and Kurko, Sandra V. and Pasquini, Luca and Matović, Ljiljana and Vujasin, Radojka and Novaković, Nikola and Grbović-Novaković, Jasmina",
year = "2016",
abstract = "The hydrogen sorption kinetics of MgH2-VO2(B) composites synthesised by mechanical milling have been studied. The microstructural properties of composites were characterized by means of X-ray diffraction (XRD), Raman spectroscopy, Scanning electron microscopy (SEM), Particle size analysis (PSD), while sorption behaviour was followed by differential scanning calorimetry (DSC) and Sievert measurements. Results have shown that although desorption temperature reduction is moderate; there is a substantial improvement in hydrogen sorption kinetics. The complete desorption of pure MgH2 at elevated temperature takes place in more than 30 min while the composite fully desorbs in less than 2 min even at lower temperatures. It has been shown that the metastable gamma-MgH2 phase and the point defects have a decisive role in desorption process only in the first sorption cycle, while the second and the subsequent sorption cycles are affected by microstructural and morphological characteristics of the composite. (C) 2015 Elsevier B.V. All rights reserved.",
journal = "Journal of Power Sources",
title = "Fast hydrogen sorption from MgH2-VO2(B) composite materials",
volume = "307",
pages = "481-488",
doi = "10.1016/j.jpowsour.2015.12.108"
}
Milošević, S. S., Kurko, S. V., Pasquini, L., Matović, L., Vujasin, R., Novaković, N.,& Grbović-Novaković, J.. (2016). Fast hydrogen sorption from MgH2-VO2(B) composite materials. in Journal of Power Sources, 307, 481-488.
https://doi.org/10.1016/j.jpowsour.2015.12.108
Milošević SS, Kurko SV, Pasquini L, Matović L, Vujasin R, Novaković N, Grbović-Novaković J. Fast hydrogen sorption from MgH2-VO2(B) composite materials. in Journal of Power Sources. 2016;307:481-488.
doi:10.1016/j.jpowsour.2015.12.108 .
Milošević, Sanja S., Kurko, Sandra V., Pasquini, Luca, Matović, Ljiljana, Vujasin, Radojka, Novaković, Nikola, Grbović-Novaković, Jasmina, "Fast hydrogen sorption from MgH2-VO2(B) composite materials" in Journal of Power Sources, 307 (2016):481-488,
https://doi.org/10.1016/j.jpowsour.2015.12.108 . .
50
51
51

Catalytic activity of titania polymorphs towards desorption reaction of MgH2

Vujasin, Radojka; Mraković, Ana Đ.; Kurko, Sandra V.; Novaković, Nikola; Matović, Ljiljana; Grbović-Novaković, Jasmina; Milošević, Sanja S.

(Elsevier, 2016)

TY  - JOUR
AU  - Vujasin, Radojka
AU  - Mraković, Ana Đ.
AU  - Kurko, Sandra V.
AU  - Novaković, Nikola
AU  - Matović, Ljiljana
AU  - Grbović-Novaković, Jasmina
AU  - Milošević, Sanja S.
PY  - 2016
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/978
AB  - Hydrogen desorption properties of MgH2 ball milled with two different TiO2 polymorphs, rutile and anatase, were studied. Structural characterization has been done by X-ray diffraction (XRD) analysis, particle size analysis (PSD) and scanning electron microscopy (SEM). The mechanism of desorption and the apparent activation energy for desorption were investigated by applying isoconversional kinetic analysis of DTA spectra, while desorbed species were followed by TPD coupled with mass spectroscopy. It has been demonstrate that the addition of rutile TiO2 significantly decrease the apparent activation energy for desorption (E-des(a)), while addition of anatase titania has negligible influence on E-des(a). Such behaviour could be explained in terms of the same crystal structure of rutile TiO2 and MgH2. Further, the mechanism of desorption changes from Avrami-Erofeev n = 3 for pure MgH2 to Avrami Erofeev n = 4 for composite materials. Copyright (c) 2016, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
PB  - Elsevier
T2  - International Journal of Hydrogen Energy
T1  - Catalytic activity of titania polymorphs towards desorption reaction of MgH2
VL  - 41
IS  - 8
SP  - 4703
EP  - 4711
DO  - 10.1016/j.ijhydene.2016.01.095
ER  - 
@article{
author = "Vujasin, Radojka and Mraković, Ana Đ. and Kurko, Sandra V. and Novaković, Nikola and Matović, Ljiljana and Grbović-Novaković, Jasmina and Milošević, Sanja S.",
year = "2016",
abstract = "Hydrogen desorption properties of MgH2 ball milled with two different TiO2 polymorphs, rutile and anatase, were studied. Structural characterization has been done by X-ray diffraction (XRD) analysis, particle size analysis (PSD) and scanning electron microscopy (SEM). The mechanism of desorption and the apparent activation energy for desorption were investigated by applying isoconversional kinetic analysis of DTA spectra, while desorbed species were followed by TPD coupled with mass spectroscopy. It has been demonstrate that the addition of rutile TiO2 significantly decrease the apparent activation energy for desorption (E-des(a)), while addition of anatase titania has negligible influence on E-des(a). Such behaviour could be explained in terms of the same crystal structure of rutile TiO2 and MgH2. Further, the mechanism of desorption changes from Avrami-Erofeev n = 3 for pure MgH2 to Avrami Erofeev n = 4 for composite materials. Copyright (c) 2016, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.",
publisher = "Elsevier",
journal = "International Journal of Hydrogen Energy",
title = "Catalytic activity of titania polymorphs towards desorption reaction of MgH2",
volume = "41",
number = "8",
pages = "4703-4711",
doi = "10.1016/j.ijhydene.2016.01.095"
}
Vujasin, R., Mraković, A. Đ., Kurko, S. V., Novaković, N., Matović, L., Grbović-Novaković, J.,& Milošević, S. S.. (2016). Catalytic activity of titania polymorphs towards desorption reaction of MgH2. in International Journal of Hydrogen Energy
Elsevier., 41(8), 4703-4711.
https://doi.org/10.1016/j.ijhydene.2016.01.095
Vujasin R, Mraković AĐ, Kurko SV, Novaković N, Matović L, Grbović-Novaković J, Milošević SS. Catalytic activity of titania polymorphs towards desorption reaction of MgH2. in International Journal of Hydrogen Energy. 2016;41(8):4703-4711.
doi:10.1016/j.ijhydene.2016.01.095 .
Vujasin, Radojka, Mraković, Ana Đ., Kurko, Sandra V., Novaković, Nikola, Matović, Ljiljana, Grbović-Novaković, Jasmina, Milošević, Sanja S., "Catalytic activity of titania polymorphs towards desorption reaction of MgH2" in International Journal of Hydrogen Energy, 41, no. 8 (2016):4703-4711,
https://doi.org/10.1016/j.ijhydene.2016.01.095 . .
8
8
8

Comprehensive studies of structural, electronic and magnetic properties of Zn(0.9)5Co(0.05)O nanopowders

Radisavljević, Ivana; Novaković, Nikola; Matović, Branko; Paunović, Novica M.; Medić, Mirjana; Bundaleski, Nenad; Andrić, Velibor; Teodoro, Orlando M. N. D.

(Elsevier, 2016)

TY  - JOUR
AU  - Radisavljević, Ivana
AU  - Novaković, Nikola
AU  - Matović, Branko
AU  - Paunović, Novica M.
AU  - Medić, Mirjana
AU  - Bundaleski, Nenad
AU  - Andrić, Velibor
AU  - Teodoro, Orlando M. N. D.
PY  - 2016
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/881
AB  - X-ray absorption (XANES, EXAFS, XMCD) and photoelectron (XPS) spectroscopic techniques were employed to study local structural, electronic and magnetic properties of Zn0.95Co0.05O nanopowders. The substitutional Co2+ ions are incorporated in ZnO lattice at regular Zn sites and the sample is characterized by high structural order. There was no sign of ferromagnetic ordering of Co magnetic moments and the sample is in paramagnetic state at all temperatures down to 5 K. The possible connection of the structural defects with the absence of ferromagnetism is discussed on the basis of theoretical calculations of the O K-edge absorption spectra. (C) 2015 Elsevier Ltd. All rights reserved.
PB  - Elsevier
T2  - Materials Research Bulletin
T1  - Comprehensive studies of structural, electronic and magnetic properties of Zn(0.9)5Co(0.05)O nanopowders
VL  - 74
SP  - 78
EP  - 84
DO  - 10.1016/j.materresbull.2015.10.014
ER  - 
@article{
author = "Radisavljević, Ivana and Novaković, Nikola and Matović, Branko and Paunović, Novica M. and Medić, Mirjana and Bundaleski, Nenad and Andrić, Velibor and Teodoro, Orlando M. N. D.",
year = "2016",
abstract = "X-ray absorption (XANES, EXAFS, XMCD) and photoelectron (XPS) spectroscopic techniques were employed to study local structural, electronic and magnetic properties of Zn0.95Co0.05O nanopowders. The substitutional Co2+ ions are incorporated in ZnO lattice at regular Zn sites and the sample is characterized by high structural order. There was no sign of ferromagnetic ordering of Co magnetic moments and the sample is in paramagnetic state at all temperatures down to 5 K. The possible connection of the structural defects with the absence of ferromagnetism is discussed on the basis of theoretical calculations of the O K-edge absorption spectra. (C) 2015 Elsevier Ltd. All rights reserved.",
publisher = "Elsevier",
journal = "Materials Research Bulletin",
title = "Comprehensive studies of structural, electronic and magnetic properties of Zn(0.9)5Co(0.05)O nanopowders",
volume = "74",
pages = "78-84",
doi = "10.1016/j.materresbull.2015.10.014"
}
Radisavljević, I., Novaković, N., Matović, B., Paunović, N. M., Medić, M., Bundaleski, N., Andrić, V.,& Teodoro, O. M. N. D.. (2016). Comprehensive studies of structural, electronic and magnetic properties of Zn(0.9)5Co(0.05)O nanopowders. in Materials Research Bulletin
Elsevier., 74, 78-84.
https://doi.org/10.1016/j.materresbull.2015.10.014
Radisavljević I, Novaković N, Matović B, Paunović NM, Medić M, Bundaleski N, Andrić V, Teodoro OMND. Comprehensive studies of structural, electronic and magnetic properties of Zn(0.9)5Co(0.05)O nanopowders. in Materials Research Bulletin. 2016;74:78-84.
doi:10.1016/j.materresbull.2015.10.014 .
Radisavljević, Ivana, Novaković, Nikola, Matović, Branko, Paunović, Novica M., Medić, Mirjana, Bundaleski, Nenad, Andrić, Velibor, Teodoro, Orlando M. N. D., "Comprehensive studies of structural, electronic and magnetic properties of Zn(0.9)5Co(0.05)O nanopowders" in Materials Research Bulletin, 74 (2016):78-84,
https://doi.org/10.1016/j.materresbull.2015.10.014 . .
4
4
4

Nanostructured materials for solid-state hydrogen storage: A review of the achievement of COST Action MP1103

Callini, Elsa; Aguey-Zinsou, Kondo-Francois; Ahuja, Rajeev; Ramon Ares, Jose; Bals, Sara; Biliskov, Nikola; Chakraborty, Sudip; Charalambopoulou, Georgia; Chaudhary, Anna-Lisa; Cuevas, Fermin; Dam, Bernard; de Jongh, Petra; Dornheim, Martin; Filinchuk, Yaroslav; Grbović-Novaković, Jasmina; Hirscher, Michael; Jensen, Torben R.; Jensen, Peter Bjerre; Novaković, Nikola; Lai, Qiwen; Leardini, Fabrice; Gattia, Daniele Mirabile; Pasquini, Luca; Steriotis, Theodore; Turner, Stuart; Vegge, Tejs; Zuttel, Andreas; Montone, Amelia

(2016)

TY  - JOUR
AU  - Callini, Elsa
AU  - Aguey-Zinsou, Kondo-Francois
AU  - Ahuja, Rajeev
AU  - Ramon Ares, Jose
AU  - Bals, Sara
AU  - Biliskov, Nikola
AU  - Chakraborty, Sudip
AU  - Charalambopoulou, Georgia
AU  - Chaudhary, Anna-Lisa
AU  - Cuevas, Fermin
AU  - Dam, Bernard
AU  - de Jongh, Petra
AU  - Dornheim, Martin
AU  - Filinchuk, Yaroslav
AU  - Grbović-Novaković, Jasmina
AU  - Hirscher, Michael
AU  - Jensen, Torben R.
AU  - Jensen, Peter Bjerre
AU  - Novaković, Nikola
AU  - Lai, Qiwen
AU  - Leardini, Fabrice
AU  - Gattia, Daniele Mirabile
AU  - Pasquini, Luca
AU  - Steriotis, Theodore
AU  - Turner, Stuart
AU  - Vegge, Tejs
AU  - Zuttel, Andreas
AU  - Montone, Amelia
PY  - 2016
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/7109
AB  - In the framework of the European Cooperation in Science and Technology (COST) Action MP1103 Nanostructured Materials for Solid-State Hydrogen Storage were synthesized, characterized and modeled. This Action dealt with the state of the art of energy storage and set up a competitive and coordinated network capable to define new and unexplored ways for Solid State Hydrogen Storage by innovative and interdisciplinary research within the European Research Area. An important number of new compounds have been synthesized: metal hydrides, complex hydrides, metal halide ammines and amidoboranes. Tuning the structure from bulk to thin film, nanoparticles and nanoconfined composites improved the hydrogen sorption properties and opened the perspective to new technological applications. Direct imaging of the hydrogenation reactions and in situ measurements under operando conditions have been carried out in these studies. Computational screening methods allowed the prediction of suitable compounds for hydrogen storage and the modeling of the hydrogen sorption reactions on mono-, bi-, and three-dimensional systems. This manuscript presents a review of the main achievements of this Action. (C) 2016 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
T2  - International Journal of Hydrogen Energy
T1  - Nanostructured materials for solid-state hydrogen storage: A review of the achievement of COST Action MP1103
VL  - 41
IS  - 32
SP  - 14404
EP  - 14428
DO  - 10.1016/j.ijhydene.2016.04.025
ER  - 
@article{
author = "Callini, Elsa and Aguey-Zinsou, Kondo-Francois and Ahuja, Rajeev and Ramon Ares, Jose and Bals, Sara and Biliskov, Nikola and Chakraborty, Sudip and Charalambopoulou, Georgia and Chaudhary, Anna-Lisa and Cuevas, Fermin and Dam, Bernard and de Jongh, Petra and Dornheim, Martin and Filinchuk, Yaroslav and Grbović-Novaković, Jasmina and Hirscher, Michael and Jensen, Torben R. and Jensen, Peter Bjerre and Novaković, Nikola and Lai, Qiwen and Leardini, Fabrice and Gattia, Daniele Mirabile and Pasquini, Luca and Steriotis, Theodore and Turner, Stuart and Vegge, Tejs and Zuttel, Andreas and Montone, Amelia",
year = "2016",
abstract = "In the framework of the European Cooperation in Science and Technology (COST) Action MP1103 Nanostructured Materials for Solid-State Hydrogen Storage were synthesized, characterized and modeled. This Action dealt with the state of the art of energy storage and set up a competitive and coordinated network capable to define new and unexplored ways for Solid State Hydrogen Storage by innovative and interdisciplinary research within the European Research Area. An important number of new compounds have been synthesized: metal hydrides, complex hydrides, metal halide ammines and amidoboranes. Tuning the structure from bulk to thin film, nanoparticles and nanoconfined composites improved the hydrogen sorption properties and opened the perspective to new technological applications. Direct imaging of the hydrogenation reactions and in situ measurements under operando conditions have been carried out in these studies. Computational screening methods allowed the prediction of suitable compounds for hydrogen storage and the modeling of the hydrogen sorption reactions on mono-, bi-, and three-dimensional systems. This manuscript presents a review of the main achievements of this Action. (C) 2016 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.",
journal = "International Journal of Hydrogen Energy",
title = "Nanostructured materials for solid-state hydrogen storage: A review of the achievement of COST Action MP1103",
volume = "41",
number = "32",
pages = "14404-14428",
doi = "10.1016/j.ijhydene.2016.04.025"
}
Callini, E., Aguey-Zinsou, K., Ahuja, R., Ramon Ares, J., Bals, S., Biliskov, N., Chakraborty, S., Charalambopoulou, G., Chaudhary, A., Cuevas, F., Dam, B., de Jongh, P., Dornheim, M., Filinchuk, Y., Grbović-Novaković, J., Hirscher, M., Jensen, T. R., Jensen, P. B., Novaković, N., Lai, Q., Leardini, F., Gattia, D. M., Pasquini, L., Steriotis, T., Turner, S., Vegge, T., Zuttel, A.,& Montone, A.. (2016). Nanostructured materials for solid-state hydrogen storage: A review of the achievement of COST Action MP1103. in International Journal of Hydrogen Energy, 41(32), 14404-14428.
https://doi.org/10.1016/j.ijhydene.2016.04.025
Callini E, Aguey-Zinsou K, Ahuja R, Ramon Ares J, Bals S, Biliskov N, Chakraborty S, Charalambopoulou G, Chaudhary A, Cuevas F, Dam B, de Jongh P, Dornheim M, Filinchuk Y, Grbović-Novaković J, Hirscher M, Jensen TR, Jensen PB, Novaković N, Lai Q, Leardini F, Gattia DM, Pasquini L, Steriotis T, Turner S, Vegge T, Zuttel A, Montone A. Nanostructured materials for solid-state hydrogen storage: A review of the achievement of COST Action MP1103. in International Journal of Hydrogen Energy. 2016;41(32):14404-14428.
doi:10.1016/j.ijhydene.2016.04.025 .
Callini, Elsa, Aguey-Zinsou, Kondo-Francois, Ahuja, Rajeev, Ramon Ares, Jose, Bals, Sara, Biliskov, Nikola, Chakraborty, Sudip, Charalambopoulou, Georgia, Chaudhary, Anna-Lisa, Cuevas, Fermin, Dam, Bernard, de Jongh, Petra, Dornheim, Martin, Filinchuk, Yaroslav, Grbović-Novaković, Jasmina, Hirscher, Michael, Jensen, Torben R., Jensen, Peter Bjerre, Novaković, Nikola, Lai, Qiwen, Leardini, Fabrice, Gattia, Daniele Mirabile, Pasquini, Luca, Steriotis, Theodore, Turner, Stuart, Vegge, Tejs, Zuttel, Andreas, Montone, Amelia, "Nanostructured materials for solid-state hydrogen storage: A review of the achievement of COST Action MP1103" in International Journal of Hydrogen Energy, 41, no. 32 (2016):14404-14428,
https://doi.org/10.1016/j.ijhydene.2016.04.025 . .
7
69
62
66

Electronic aspects of formation and properties of local structures around Mn in Cd1-xMnxTe1-ySey

Radisavljević, Ivana; Novaković, Nikola; Romčević, Nebojša Ž.; Mitrić, Miodrag; Kuzmanović, Bojana; Bojanić, Slobodan; Ivanović, Nenad

(Elsevier, 2015)

TY  - JOUR
AU  - Radisavljević, Ivana
AU  - Novaković, Nikola
AU  - Romčević, Nebojša Ž.
AU  - Mitrić, Miodrag
AU  - Kuzmanović, Bojana
AU  - Bojanić, Slobodan
AU  - Ivanović, Nenad
PY  - 2015
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/840
AB  - Local electronic and structural features around Mn in Cd1-xMnxTe0.97Se0.03 (x = 0.02; 0.05; 0.1; y = 0.03) were studied by means of X-ray Absorption Fine Structure (XAFS) techniques. Manganese ions with an average valence 2+, are found to be well incorporated into the host CdTe lattice, with clear preference for Te atoms as the first neighbors. However, Mn and Te are found to form two essentially different types of bonds, one short, strong and directional (cubic MnTe-alike bond), and three much longer, predominantly ionic in nature (hexagonal MnTe-alike bonds), thereby distorting the tetrahedral coordination around Mn. The origin of peculiar Mn Te bonds distribution and details of their nature and strength are further elaborated by employing the first principle electronic structure calculations. That way a thorough insight in impact of the Mn Te bond length variation on the electronic structure of the compound is obtained. The relations established between the local structures and electronic properties offer a reliable procedure for detailed analysis of the structural and electronic consequences of the 3d-transition metals (TM) incorporation in II-VI semiconductor host. Clear distinction between various influences makes the procedure easily adoptable also to the studies of TM impurities in other semiconductors. (C) 2015 Elsevier B.V. All rights reserved.
PB  - Elsevier
T2  - Materials Chemistry and Physics
T1  - Electronic aspects of formation and properties of local structures around Mn in Cd1-xMnxTe1-ySey
VL  - 167
SP  - 236
EP  - 245
DO  - 10.1016/j.matchemphys.2015.10.038
ER  - 
@article{
author = "Radisavljević, Ivana and Novaković, Nikola and Romčević, Nebojša Ž. and Mitrić, Miodrag and Kuzmanović, Bojana and Bojanić, Slobodan and Ivanović, Nenad",
year = "2015",
abstract = "Local electronic and structural features around Mn in Cd1-xMnxTe0.97Se0.03 (x = 0.02; 0.05; 0.1; y = 0.03) were studied by means of X-ray Absorption Fine Structure (XAFS) techniques. Manganese ions with an average valence 2+, are found to be well incorporated into the host CdTe lattice, with clear preference for Te atoms as the first neighbors. However, Mn and Te are found to form two essentially different types of bonds, one short, strong and directional (cubic MnTe-alike bond), and three much longer, predominantly ionic in nature (hexagonal MnTe-alike bonds), thereby distorting the tetrahedral coordination around Mn. The origin of peculiar Mn Te bonds distribution and details of their nature and strength are further elaborated by employing the first principle electronic structure calculations. That way a thorough insight in impact of the Mn Te bond length variation on the electronic structure of the compound is obtained. The relations established between the local structures and electronic properties offer a reliable procedure for detailed analysis of the structural and electronic consequences of the 3d-transition metals (TM) incorporation in II-VI semiconductor host. Clear distinction between various influences makes the procedure easily adoptable also to the studies of TM impurities in other semiconductors. (C) 2015 Elsevier B.V. All rights reserved.",
publisher = "Elsevier",
journal = "Materials Chemistry and Physics",
title = "Electronic aspects of formation and properties of local structures around Mn in Cd1-xMnxTe1-ySey",
volume = "167",
pages = "236-245",
doi = "10.1016/j.matchemphys.2015.10.038"
}
Radisavljević, I., Novaković, N., Romčević, N. Ž., Mitrić, M., Kuzmanović, B., Bojanić, S.,& Ivanović, N.. (2015). Electronic aspects of formation and properties of local structures around Mn in Cd1-xMnxTe1-ySey. in Materials Chemistry and Physics
Elsevier., 167, 236-245.
https://doi.org/10.1016/j.matchemphys.2015.10.038
Radisavljević I, Novaković N, Romčević NŽ, Mitrić M, Kuzmanović B, Bojanić S, Ivanović N. Electronic aspects of formation and properties of local structures around Mn in Cd1-xMnxTe1-ySey. in Materials Chemistry and Physics. 2015;167:236-245.
doi:10.1016/j.matchemphys.2015.10.038 .
Radisavljević, Ivana, Novaković, Nikola, Romčević, Nebojša Ž., Mitrić, Miodrag, Kuzmanović, Bojana, Bojanić, Slobodan, Ivanović, Nenad, "Electronic aspects of formation and properties of local structures around Mn in Cd1-xMnxTe1-ySey" in Materials Chemistry and Physics, 167 (2015):236-245,
https://doi.org/10.1016/j.matchemphys.2015.10.038 . .
5
5
5

Influence on Cr and Ni doping on PbTe local structural properties

Radisavljević, Ivana; Novaković, Nikola; Mahnke, Heinz-Eberhard; Romčević, Nebojša Ž.; Slankamenac, Miloš P.; Sekulić, Dalibor L.; Ivanović, Nenad

(Springer Nature, 2015)

TY  - JOUR
AU  - Radisavljević, Ivana
AU  - Novaković, Nikola
AU  - Mahnke, Heinz-Eberhard
AU  - Romčević, Nebojša Ž.
AU  - Slankamenac, Miloš P.
AU  - Sekulić, Dalibor L.
AU  - Ivanović, Nenad
PY  - 2015
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/830
AB  - Structural aspects of Cr and Ni incorporation into the PbTe lattice are studied by means of Extended X-ray Absorption Fine Structure (EXAFS). EXAFS measurements enabled to get exact information on Pb and Te local structural features and their thermal evolution. The obtained results also revealed that by distorting their local environment, impurity atoms (Cr, Ni) add to high inherent disorder already present in the host PbTe. Larger anharmonicity of the Pb-Te bond and larger atomic thermal parameters observed in PbTe(Cr, Ni) could be of interest for thermoelectronics applications since they are both expected to reduce the thermal conductivity.
PB  - Springer Nature
T2  - Journal of Materials Science: Materials in Electronics
T1  - Influence on Cr and Ni doping on PbTe local structural properties
VL  - 26
IS  - 12
SP  - 10020
EP  - 10026
DO  - 10.1007/s10854-015-3682-z
ER  - 
@article{
author = "Radisavljević, Ivana and Novaković, Nikola and Mahnke, Heinz-Eberhard and Romčević, Nebojša Ž. and Slankamenac, Miloš P. and Sekulić, Dalibor L. and Ivanović, Nenad",
year = "2015",
abstract = "Structural aspects of Cr and Ni incorporation into the PbTe lattice are studied by means of Extended X-ray Absorption Fine Structure (EXAFS). EXAFS measurements enabled to get exact information on Pb and Te local structural features and their thermal evolution. The obtained results also revealed that by distorting their local environment, impurity atoms (Cr, Ni) add to high inherent disorder already present in the host PbTe. Larger anharmonicity of the Pb-Te bond and larger atomic thermal parameters observed in PbTe(Cr, Ni) could be of interest for thermoelectronics applications since they are both expected to reduce the thermal conductivity.",
publisher = "Springer Nature",
journal = "Journal of Materials Science: Materials in Electronics",
title = "Influence on Cr and Ni doping on PbTe local structural properties",
volume = "26",
number = "12",
pages = "10020-10026",
doi = "10.1007/s10854-015-3682-z"
}
Radisavljević, I., Novaković, N., Mahnke, H., Romčević, N. Ž., Slankamenac, M. P., Sekulić, D. L.,& Ivanović, N.. (2015). Influence on Cr and Ni doping on PbTe local structural properties. in Journal of Materials Science: Materials in Electronics
Springer Nature., 26(12), 10020-10026.
https://doi.org/10.1007/s10854-015-3682-z
Radisavljević I, Novaković N, Mahnke H, Romčević NŽ, Slankamenac MP, Sekulić DL, Ivanović N. Influence on Cr and Ni doping on PbTe local structural properties. in Journal of Materials Science: Materials in Electronics. 2015;26(12):10020-10026.
doi:10.1007/s10854-015-3682-z .
Radisavljević, Ivana, Novaković, Nikola, Mahnke, Heinz-Eberhard, Romčević, Nebojša Ž., Slankamenac, Miloš P., Sekulić, Dalibor L., Ivanović, Nenad, "Influence on Cr and Ni doping on PbTe local structural properties" in Journal of Materials Science: Materials in Electronics, 26, no. 12 (2015):10020-10026,
https://doi.org/10.1007/s10854-015-3682-z . .
2
2
2

Investigation of surface and near-surface effects on hydrogen desorption kinetics of MgH2

Kurko, Sandra V.; Milanović, Igor; Grbović-Novaković, Jasmina; Ivanović, Nenad; Novaković, Nikola

(2014)

TY  - JOUR
AU  - Kurko, Sandra V.
AU  - Milanović, Igor
AU  - Grbović-Novaković, Jasmina
AU  - Ivanović, Nenad
AU  - Novaković, Nikola
PY  - 2014
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/5875
AB  - Desorption of hydrogen atoms from the (110) surface of rutile magnesium hydride (MgH2) was investigated using density functional theory (DFT) and pseudopotential method. System was represented by (110) (2x2) slab MgH2 supercell with 12 atomic layers along the z-axis. The H-desorption was modeled by the successive release of the four two-fold bonded H atoms from the (110) surface of MgH2. Dependence of the H-desorption energy on number and configuration of remaining surface hydrogen atoms has been determined. The features of the H atoms diffusion from the bulk towards the surface have been investigated, too. The results suggest that decrease in number of surface H atoms generally lowers the H-desorption energy in each desorption step and that both the H-H and the Mg-H interatomic interactions strongly influence the H-desorption process. The hydrogen vacancy formation energy in the first three sub-surface layers also exhibits a pronounced dependence on concentration. These findings lead to the conclusion that tendency of the MgH2 (110) surface to preserve a maximum possible surface H concentration in its most stable configuration is the limiting factor for the H-desorption kinetics. In principle, the obtained results allow us to determine preferred paths of surface and subsurface H-diffusion for a wide range of H concentrations and the principle features of the MgH2 dehydrogenation process, at least for the H-rich region. Being rather comprehensive, the approach is applicable for other metal hydrides, as well. Copyright (C) 2013, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
T2  - International Journal of Hydrogen Energy
T1  - Investigation of surface and near-surface effects on hydrogen desorption kinetics of MgH2
VL  - 39
IS  - 2
SP  - 862
EP  - 867
DO  - 10.1016/j.ijhydene.2013.10.107
ER  - 
@article{
author = "Kurko, Sandra V. and Milanović, Igor and Grbović-Novaković, Jasmina and Ivanović, Nenad and Novaković, Nikola",
year = "2014",
abstract = "Desorption of hydrogen atoms from the (110) surface of rutile magnesium hydride (MgH2) was investigated using density functional theory (DFT) and pseudopotential method. System was represented by (110) (2x2) slab MgH2 supercell with 12 atomic layers along the z-axis. The H-desorption was modeled by the successive release of the four two-fold bonded H atoms from the (110) surface of MgH2. Dependence of the H-desorption energy on number and configuration of remaining surface hydrogen atoms has been determined. The features of the H atoms diffusion from the bulk towards the surface have been investigated, too. The results suggest that decrease in number of surface H atoms generally lowers the H-desorption energy in each desorption step and that both the H-H and the Mg-H interatomic interactions strongly influence the H-desorption process. The hydrogen vacancy formation energy in the first three sub-surface layers also exhibits a pronounced dependence on concentration. These findings lead to the conclusion that tendency of the MgH2 (110) surface to preserve a maximum possible surface H concentration in its most stable configuration is the limiting factor for the H-desorption kinetics. In principle, the obtained results allow us to determine preferred paths of surface and subsurface H-diffusion for a wide range of H concentrations and the principle features of the MgH2 dehydrogenation process, at least for the H-rich region. Being rather comprehensive, the approach is applicable for other metal hydrides, as well. Copyright (C) 2013, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.",
journal = "International Journal of Hydrogen Energy",
title = "Investigation of surface and near-surface effects on hydrogen desorption kinetics of MgH2",
volume = "39",
number = "2",
pages = "862-867",
doi = "10.1016/j.ijhydene.2013.10.107"
}
Kurko, S. V., Milanović, I., Grbović-Novaković, J., Ivanović, N.,& Novaković, N.. (2014). Investigation of surface and near-surface effects on hydrogen desorption kinetics of MgH2. in International Journal of Hydrogen Energy, 39(2), 862-867.
https://doi.org/10.1016/j.ijhydene.2013.10.107
Kurko SV, Milanović I, Grbović-Novaković J, Ivanović N, Novaković N. Investigation of surface and near-surface effects on hydrogen desorption kinetics of MgH2. in International Journal of Hydrogen Energy. 2014;39(2):862-867.
doi:10.1016/j.ijhydene.2013.10.107 .
Kurko, Sandra V., Milanović, Igor, Grbović-Novaković, Jasmina, Ivanović, Nenad, Novaković, Nikola, "Investigation of surface and near-surface effects on hydrogen desorption kinetics of MgH2" in International Journal of Hydrogen Energy, 39, no. 2 (2014):862-867,
https://doi.org/10.1016/j.ijhydene.2013.10.107 . .
16
18
18

Hydrogen desorption from vacant MgH2

Kurko, Sandra V.; Vujasin, Radojka; Đukić, Anđelka B.; Paskaš Mamula, Bojana; Grbović-Novaković, Jasmina; Novaković, Nikola

(Society of Physical Chemists of Serbia, 2014)

TY  - CONF
AU  - Kurko, Sandra V.
AU  - Vujasin, Radojka
AU  - Đukić, Anđelka B.
AU  - Paskaš Mamula, Bojana
AU  - Grbović-Novaković, Jasmina
AU  - Novaković, Nikola
PY  - 2014
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/9239
AB  - The hydrogen desorption properties of vacant MgH2 structure were
investigated both experimentally and theoretically. Ion irradiation by Ar8+
and Xe8+ ions were used to induce structural changes in MgH2. Hydrogen
desorption properties were investigated by temperature programmed
desorption (TPD). To obtained deeper insight in structural changes during
desorption theoretical calculations were performed using DFT approach
within Abinit code. Results showed that there are several mechanisms
involved in desorption process, which depend on defect concentration, their
position and their interaction and ordering. It has been demonstrated that the
changes in near-surface area play the crucial role in desorption kinetics.
PB  - Society of Physical Chemists of Serbia
C3  - PHYSICAL CHEMISTRY 2014: 12th International Conference on Fundamental and Applied Aspects of Physical Chemistry
T1  - Hydrogen desorption from vacant MgH2
VL  - H-26-P
ER  - 
@conference{
author = "Kurko, Sandra V. and Vujasin, Radojka and Đukić, Anđelka B. and Paskaš Mamula, Bojana and Grbović-Novaković, Jasmina and Novaković, Nikola",
year = "2014",
abstract = "The hydrogen desorption properties of vacant MgH2 structure were
investigated both experimentally and theoretically. Ion irradiation by Ar8+
and Xe8+ ions were used to induce structural changes in MgH2. Hydrogen
desorption properties were investigated by temperature programmed
desorption (TPD). To obtained deeper insight in structural changes during
desorption theoretical calculations were performed using DFT approach
within Abinit code. Results showed that there are several mechanisms
involved in desorption process, which depend on defect concentration, their
position and their interaction and ordering. It has been demonstrated that the
changes in near-surface area play the crucial role in desorption kinetics.",
publisher = "Society of Physical Chemists of Serbia",
journal = "PHYSICAL CHEMISTRY 2014: 12th International Conference on Fundamental and Applied Aspects of Physical Chemistry",
title = "Hydrogen desorption from vacant MgH2",
volume = "H-26-P"
}
Kurko, S. V., Vujasin, R., Đukić, A. B., Paskaš Mamula, B., Grbović-Novaković, J.,& Novaković, N.. (2014). Hydrogen desorption from vacant MgH2. in PHYSICAL CHEMISTRY 2014: 12th International Conference on Fundamental and Applied Aspects of Physical Chemistry
Society of Physical Chemists of Serbia., H-26-P.
Kurko SV, Vujasin R, Đukić AB, Paskaš Mamula B, Grbović-Novaković J, Novaković N. Hydrogen desorption from vacant MgH2. in PHYSICAL CHEMISTRY 2014: 12th International Conference on Fundamental and Applied Aspects of Physical Chemistry. 2014;H-26-P..
Kurko, Sandra V., Vujasin, Radojka, Đukić, Anđelka B., Paskaš Mamula, Bojana, Grbović-Novaković, Jasmina, Novaković, Nikola, "Hydrogen desorption from vacant MgH2" in PHYSICAL CHEMISTRY 2014: 12th International Conference on Fundamental and Applied Aspects of Physical Chemistry, H-26-P (2014).

Near-surface hydrogen dynamics in titania

Vujasin, Radojka; Paskaš Mamula, Bojana; Milanović, Igor; Grbović-Novaković, Jasmina; Novaković, Nikola

(Society of Physical Chemists of Serbia, 2014)

TY  - CONF
AU  - Vujasin, Radojka
AU  - Paskaš Mamula, Bojana
AU  - Milanović, Igor
AU  - Grbović-Novaković, Jasmina
AU  - Novaković, Nikola
PY  - 2014
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/9220
AB  - The hydrogen interaction with the TiO2 (110) surface has been investigated
using pseudopotential and PAW methods with addition of U Hubbard term.
The hydrogen diffusion behavior and thermodynamic properties were
calculated by means of full relaxation of structure in every step of bulk
diffusion. The results show the existence of potential barriers close to every
atomic layer, the trends of barriers and overall system energy lowering away
from surface and the occurrence of preferential H sites within each
interlayer basin. These findings go in favor of previously experimental
findings of TiO2 low surface H coverage and observed easy diffusion of
hydrogen from reduced surface into the TiO2 bulk or at least in near surface
region.
PB  - Society of Physical Chemists of Serbia
C3  - PHYSICAL CHEMISTRY 2014: 12th International Conference on Fundamental and Applied Aspects of Physical Chemistry
T1  - Near-surface hydrogen dynamics in titania
VL  - I-07-P
ER  - 
@conference{
author = "Vujasin, Radojka and Paskaš Mamula, Bojana and Milanović, Igor and Grbović-Novaković, Jasmina and Novaković, Nikola",
year = "2014",
abstract = "The hydrogen interaction with the TiO2 (110) surface has been investigated
using pseudopotential and PAW methods with addition of U Hubbard term.
The hydrogen diffusion behavior and thermodynamic properties were
calculated by means of full relaxation of structure in every step of bulk
diffusion. The results show the existence of potential barriers close to every
atomic layer, the trends of barriers and overall system energy lowering away
from surface and the occurrence of preferential H sites within each
interlayer basin. These findings go in favor of previously experimental
findings of TiO2 low surface H coverage and observed easy diffusion of
hydrogen from reduced surface into the TiO2 bulk or at least in near surface
region.",
publisher = "Society of Physical Chemists of Serbia",
journal = "PHYSICAL CHEMISTRY 2014: 12th International Conference on Fundamental and Applied Aspects of Physical Chemistry",
title = "Near-surface hydrogen dynamics in titania",
volume = "I-07-P"
}
Vujasin, R., Paskaš Mamula, B., Milanović, I., Grbović-Novaković, J.,& Novaković, N.. (2014). Near-surface hydrogen dynamics in titania. in PHYSICAL CHEMISTRY 2014: 12th International Conference on Fundamental and Applied Aspects of Physical Chemistry
Society of Physical Chemists of Serbia., I-07-P.
Vujasin R, Paskaš Mamula B, Milanović I, Grbović-Novaković J, Novaković N. Near-surface hydrogen dynamics in titania. in PHYSICAL CHEMISTRY 2014: 12th International Conference on Fundamental and Applied Aspects of Physical Chemistry. 2014;I-07-P..
Vujasin, Radojka, Paskaš Mamula, Bojana, Milanović, Igor, Grbović-Novaković, Jasmina, Novaković, Nikola, "Near-surface hydrogen dynamics in titania" in PHYSICAL CHEMISTRY 2014: 12th International Conference on Fundamental and Applied Aspects of Physical Chemistry, I-07-P (2014).

Electronic structure and charge distribution topology of MgH2 doped with 3d transition metals

Paskaš Mamula, Bojana; Grbović-Novaković, Jasmina; Radisavljević, Ivana; Ivanović, Nenad; Novaković, Nikola

(2014)

TY  - JOUR
AU  - Paskaš Mamula, Bojana
AU  - Grbović-Novaković, Jasmina
AU  - Radisavljević, Ivana
AU  - Ivanović, Nenad
AU  - Novaković, Nikola
PY  - 2014
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/5966
AB  - Ab initio electronic structure calculations of the Mg15TMH32 (TM - transition metals - 6.25 at.%) systems for the entire 3d TM series have been performed using full-potential (linearized) augmented plane waves with addition of local orbitals (FP-LAPW + LO and APW + lo) as implemented in WIEN2k code and projected augmented waves (PAW) method using Abinit code. Details of bonding and mechanism of the TM impurities influence on destabilization of MgH2 were established by investigation of changes of electronic structure after the TM impurities insertion into MgH2 and by using the atoms in molecules (AIM) Baders charge density topology analysis. The obtained trends of all calculated observables show that along the 3d series TMs accomplish different kinds of bonding with nearest and next-nearest neighbor hydrogen atoms that in general weaken related Mg-H bonds and destabilize the surrounding MgH2 matrix. Copyright (C) 2014, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
T2  - International Journal of Hydrogen Energy
T1  - Electronic structure and charge distribution topology of MgH2 doped with 3d transition metals
VL  - 39
IS  - 11
SP  - 5874
EP  - 5887
DO  - 10.1016/j.ijhydene.2014.01.172
ER  - 
@article{
author = "Paskaš Mamula, Bojana and Grbović-Novaković, Jasmina and Radisavljević, Ivana and Ivanović, Nenad and Novaković, Nikola",
year = "2014",
abstract = "Ab initio electronic structure calculations of the Mg15TMH32 (TM - transition metals - 6.25 at.%) systems for the entire 3d TM series have been performed using full-potential (linearized) augmented plane waves with addition of local orbitals (FP-LAPW + LO and APW + lo) as implemented in WIEN2k code and projected augmented waves (PAW) method using Abinit code. Details of bonding and mechanism of the TM impurities influence on destabilization of MgH2 were established by investigation of changes of electronic structure after the TM impurities insertion into MgH2 and by using the atoms in molecules (AIM) Baders charge density topology analysis. The obtained trends of all calculated observables show that along the 3d series TMs accomplish different kinds of bonding with nearest and next-nearest neighbor hydrogen atoms that in general weaken related Mg-H bonds and destabilize the surrounding MgH2 matrix. Copyright (C) 2014, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.",
journal = "International Journal of Hydrogen Energy",
title = "Electronic structure and charge distribution topology of MgH2 doped with 3d transition metals",
volume = "39",
number = "11",
pages = "5874-5887",
doi = "10.1016/j.ijhydene.2014.01.172"
}
Paskaš Mamula, B., Grbović-Novaković, J., Radisavljević, I., Ivanović, N.,& Novaković, N.. (2014). Electronic structure and charge distribution topology of MgH2 doped with 3d transition metals. in International Journal of Hydrogen Energy, 39(11), 5874-5887.
https://doi.org/10.1016/j.ijhydene.2014.01.172
Paskaš Mamula B, Grbović-Novaković J, Radisavljević I, Ivanović N, Novaković N. Electronic structure and charge distribution topology of MgH2 doped with 3d transition metals. in International Journal of Hydrogen Energy. 2014;39(11):5874-5887.
doi:10.1016/j.ijhydene.2014.01.172 .
Paskaš Mamula, Bojana, Grbović-Novaković, Jasmina, Radisavljević, Ivana, Ivanović, Nenad, Novaković, Nikola, "Electronic structure and charge distribution topology of MgH2 doped with 3d transition metals" in International Journal of Hydrogen Energy, 39, no. 11 (2014):5874-5887,
https://doi.org/10.1016/j.ijhydene.2014.01.172 . .
38
37
38

Structural aspects of changes induced in PbTe by doping with Mn, In and Ga

Radisavljević, Ivana; Ivanović, Nenad; Novaković, Nikola; Romčević, Nebojša Ž.; Mitrić, Miodrag; Andrić, Velibor; Mahnke, Heinz-Eberhard

(2013)

TY  - JOUR
AU  - Radisavljević, Ivana
AU  - Ivanović, Nenad
AU  - Novaković, Nikola
AU  - Romčević, Nebojša Ž.
AU  - Mitrić, Miodrag
AU  - Andrić, Velibor
AU  - Mahnke, Heinz-Eberhard
PY  - 2013
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/5671
AB  - The paper presents the extended results of structural investigations of Pb0.9Mn0.1Te, and Pb0.9Mn0.1Te systems doped with In (2 at.%) and Ga (4 at.%) by means of EXAFS (extended X-ray absorption fine structure) technique. EXAFS measurements performed at Te-, Mn-, In- and Ga-K absorption edges at different temperatures are complemented with X-ray diffraction, flame absorption and X-ray fluorescence analysis. That way the complete information about elemental concentration; crystal structure; local environment around constitutive and impurity atoms (including their displacements from the regular lattice positions); local and long-range ordering; and the overall influence of doping on the host crystal structure is derived. The obtained results represent an important step towards understanding the structural aspects of doping of lead telluride-based semiconductors with Mn and group III elements and their connection to electronic and optical phenomena important for their applications.
T2  - Journal of Materials Science
T1  - Structural aspects of changes induced in PbTe by doping with Mn, In and Ga
VL  - 48
IS  - 23
SP  - 8084
EP  - 8100
DO  - 10.1007/s10853-013-7621-1
ER  - 
@article{
author = "Radisavljević, Ivana and Ivanović, Nenad and Novaković, Nikola and Romčević, Nebojša Ž. and Mitrić, Miodrag and Andrić, Velibor and Mahnke, Heinz-Eberhard",
year = "2013",
abstract = "The paper presents the extended results of structural investigations of Pb0.9Mn0.1Te, and Pb0.9Mn0.1Te systems doped with In (2 at.%) and Ga (4 at.%) by means of EXAFS (extended X-ray absorption fine structure) technique. EXAFS measurements performed at Te-, Mn-, In- and Ga-K absorption edges at different temperatures are complemented with X-ray diffraction, flame absorption and X-ray fluorescence analysis. That way the complete information about elemental concentration; crystal structure; local environment around constitutive and impurity atoms (including their displacements from the regular lattice positions); local and long-range ordering; and the overall influence of doping on the host crystal structure is derived. The obtained results represent an important step towards understanding the structural aspects of doping of lead telluride-based semiconductors with Mn and group III elements and their connection to electronic and optical phenomena important for their applications.",
journal = "Journal of Materials Science",
title = "Structural aspects of changes induced in PbTe by doping with Mn, In and Ga",
volume = "48",
number = "23",
pages = "8084-8100",
doi = "10.1007/s10853-013-7621-1"
}
Radisavljević, I., Ivanović, N., Novaković, N., Romčević, N. Ž., Mitrić, M., Andrić, V.,& Mahnke, H.. (2013). Structural aspects of changes induced in PbTe by doping with Mn, In and Ga. in Journal of Materials Science, 48(23), 8084-8100.
https://doi.org/10.1007/s10853-013-7621-1
Radisavljević I, Ivanović N, Novaković N, Romčević NŽ, Mitrić M, Andrić V, Mahnke H. Structural aspects of changes induced in PbTe by doping with Mn, In and Ga. in Journal of Materials Science. 2013;48(23):8084-8100.
doi:10.1007/s10853-013-7621-1 .
Radisavljević, Ivana, Ivanović, Nenad, Novaković, Nikola, Romčević, Nebojša Ž., Mitrić, Miodrag, Andrić, Velibor, Mahnke, Heinz-Eberhard, "Structural aspects of changes induced in PbTe by doping with Mn, In and Ga" in Journal of Materials Science, 48, no. 23 (2013):8084-8100,
https://doi.org/10.1007/s10853-013-7621-1 . .
7
7
7

Microstructure and hydrogen storage properties of MgH2-TiB2-SiC composites

Milanović, Igor; Milošević, Sanja S.; Rašković-Lovre, Željka; Novaković, Nikola; Vujasin, Radojka; Matović, Ljiljana; Fernandez, Jose Francisco; Sanchez, Carlos; Grbović-Novaković, Jasmina

(2013)

TY  - JOUR
AU  - Milanović, Igor
AU  - Milošević, Sanja S.
AU  - Rašković-Lovre, Željka
AU  - Novaković, Nikola
AU  - Vujasin, Radojka
AU  - Matović, Ljiljana
AU  - Fernandez, Jose Francisco
AU  - Sanchez, Carlos
AU  - Grbović-Novaković, Jasmina
PY  - 2013
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/5465
AB  - The influence of TiB2 and SiC ceramics on H-desorption kinetics from MgH2 based composites was investigated and correlated with the microstructure and morphology of the composites. The mechanism of desorption and the activation energy for desorption was investigated by applying non-isothermal kinetic analysis of thermodesorption spectra. It has been shown that TiB2 addition leads to significant decrease of the activation energy for desorption, while SiC addition has effect on the interface reaction between hydride and hydroxide. The mechanism of desorption change from Avrami-Erofeev n=3 for pure MgH2 to Avrami Erofeev n=4 for composite materials. The change from 3 to 4 can be due to the modification of the nucleation process or a change in the dimensionality of the growth. Those high values of n discard a diffusion control as a rate limiting step. (C) 2012 Elsevier Ltd and Techna Group S.r.l. All rights reserved.
T2  - Ceramics International
T1  - Microstructure and hydrogen storage properties of MgH2-TiB2-SiC composites
VL  - 39
IS  - 4
SP  - 4399
EP  - 4405
DO  - 10.1016/j.ceramint.2012.11.029
ER  - 
@article{
author = "Milanović, Igor and Milošević, Sanja S. and Rašković-Lovre, Željka and Novaković, Nikola and Vujasin, Radojka and Matović, Ljiljana and Fernandez, Jose Francisco and Sanchez, Carlos and Grbović-Novaković, Jasmina",
year = "2013",
abstract = "The influence of TiB2 and SiC ceramics on H-desorption kinetics from MgH2 based composites was investigated and correlated with the microstructure and morphology of the composites. The mechanism of desorption and the activation energy for desorption was investigated by applying non-isothermal kinetic analysis of thermodesorption spectra. It has been shown that TiB2 addition leads to significant decrease of the activation energy for desorption, while SiC addition has effect on the interface reaction between hydride and hydroxide. The mechanism of desorption change from Avrami-Erofeev n=3 for pure MgH2 to Avrami Erofeev n=4 for composite materials. The change from 3 to 4 can be due to the modification of the nucleation process or a change in the dimensionality of the growth. Those high values of n discard a diffusion control as a rate limiting step. (C) 2012 Elsevier Ltd and Techna Group S.r.l. All rights reserved.",
journal = "Ceramics International",
title = "Microstructure and hydrogen storage properties of MgH2-TiB2-SiC composites",
volume = "39",
number = "4",
pages = "4399-4405",
doi = "10.1016/j.ceramint.2012.11.029"
}
Milanović, I., Milošević, S. S., Rašković-Lovre, Ž., Novaković, N., Vujasin, R., Matović, L., Fernandez, J. F., Sanchez, C.,& Grbović-Novaković, J.. (2013). Microstructure and hydrogen storage properties of MgH2-TiB2-SiC composites. in Ceramics International, 39(4), 4399-4405.
https://doi.org/10.1016/j.ceramint.2012.11.029
Milanović I, Milošević SS, Rašković-Lovre Ž, Novaković N, Vujasin R, Matović L, Fernandez JF, Sanchez C, Grbović-Novaković J. Microstructure and hydrogen storage properties of MgH2-TiB2-SiC composites. in Ceramics International. 2013;39(4):4399-4405.
doi:10.1016/j.ceramint.2012.11.029 .
Milanović, Igor, Milošević, Sanja S., Rašković-Lovre, Željka, Novaković, Nikola, Vujasin, Radojka, Matović, Ljiljana, Fernandez, Jose Francisco, Sanchez, Carlos, Grbović-Novaković, Jasmina, "Microstructure and hydrogen storage properties of MgH2-TiB2-SiC composites" in Ceramics International, 39, no. 4 (2013):4399-4405,
https://doi.org/10.1016/j.ceramint.2012.11.029 . .
18
18
18

Local and electronic structure around manganese in Cd0.98Mn0.02Te0.97Se0.03 studied by XAFS

Radisavljević, Ivana; Novaković, Nikola; Romčević, Nebojša Ž.; Ivanović, Nenad

(2013)

TY  - CONF
AU  - Radisavljević, Ivana
AU  - Novaković, Nikola
AU  - Romčević, Nebojša Ž.
AU  - Ivanović, Nenad
PY  - 2013
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/7004
AB  - X-ray Absorption Fine Structure (XAFS) technique was employed to study local electronic and structural features of Mn ions incorporated in Cd0.98Mn0.02Te0.97Se0.03. XAFS measurements performed at Mn K edge revealed that manganese Mn(II) ions are well incorporated into the host CdTe lattice (cubic zinc-blende structure type) and their immediate surrounding is found to be composed exclusively of Te atoms. The observed preference of Mn ions distribution around Te opposes earlier observations on the similar systems, where preferential Mn-Se over Mn-Te paring was found.
C3  - Journal of Physics: Conference Series
T1  - Local and electronic structure around manganese in Cd0.98Mn0.02Te0.97Se0.03 studied by XAFS
VL  - 430
DO  - 10.1088/1742-6596/430/1/012083
ER  - 
@conference{
author = "Radisavljević, Ivana and Novaković, Nikola and Romčević, Nebojša Ž. and Ivanović, Nenad",
year = "2013",
abstract = "X-ray Absorption Fine Structure (XAFS) technique was employed to study local electronic and structural features of Mn ions incorporated in Cd0.98Mn0.02Te0.97Se0.03. XAFS measurements performed at Mn K edge revealed that manganese Mn(II) ions are well incorporated into the host CdTe lattice (cubic zinc-blende structure type) and their immediate surrounding is found to be composed exclusively of Te atoms. The observed preference of Mn ions distribution around Te opposes earlier observations on the similar systems, where preferential Mn-Se over Mn-Te paring was found.",
journal = "Journal of Physics: Conference Series",
title = "Local and electronic structure around manganese in Cd0.98Mn0.02Te0.97Se0.03 studied by XAFS",
volume = "430",
doi = "10.1088/1742-6596/430/1/012083"
}
Radisavljević, I., Novaković, N., Romčević, N. Ž.,& Ivanović, N.. (2013). Local and electronic structure around manganese in Cd0.98Mn0.02Te0.97Se0.03 studied by XAFS. in Journal of Physics: Conference Series, 430.
https://doi.org/10.1088/1742-6596/430/1/012083
Radisavljević I, Novaković N, Romčević NŽ, Ivanović N. Local and electronic structure around manganese in Cd0.98Mn0.02Te0.97Se0.03 studied by XAFS. in Journal of Physics: Conference Series. 2013;430.
doi:10.1088/1742-6596/430/1/012083 .
Radisavljević, Ivana, Novaković, Nikola, Romčević, Nebojša Ž., Ivanović, Nenad, "Local and electronic structure around manganese in Cd0.98Mn0.02Te0.97Se0.03 studied by XAFS" in Journal of Physics: Conference Series, 430 (2013),
https://doi.org/10.1088/1742-6596/430/1/012083 . .
1
1
1

X-ray absorption near edge structure studies of Pb1-xMnxTe(In, Ga) systems

Radisavljević, Ivana; Novaković, Nikola; Mahnke, Heinz-Eberhard; Romčević, Nebojša Ž.; Medić, Mirjana; Paskaš Mamula, Bojana; Ivanović, Nenad

(2013)

TY  - JOUR
AU  - Radisavljević, Ivana
AU  - Novaković, Nikola
AU  - Mahnke, Heinz-Eberhard
AU  - Romčević, Nebojša Ž.
AU  - Medić, Mirjana
AU  - Paskaš Mamula, Bojana
AU  - Ivanović, Nenad
PY  - 2013
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/5376
AB  - The X-ray absorption near edge structure technique was employed for studies of coordination environments and valence states of impurity atoms (Mn, In and Ga) in a series of narrow band gap PbTe-based semiconductors. Impurity atoms absorption data were analysed with the help of the Real Space Full Multiple Scattering FEFF8.2 code. These results are complemented with band structure calculations using the full potential augmented plane waves method extended by local orbitals using WIEN2k code. Impurity atoms are found to be off-centred from the regular lattice positions each in a specific manner, which leads to formation of significantly different local structures from that expected in host PbTe. Observed structural modifications are accompanied by the change in the impurity atoms valence states. These findings support and extend our previous results obtained with various techniques on this class of materials.
T2  - International Journal of Materials Research
T1  - X-ray absorption near edge structure studies of Pb1-xMnxTe(In, Ga) systems
VL  - 104
IS  - 3
SP  - 319
EP  - 325
DO  - 10.3139/146.110857
ER  - 
@article{
author = "Radisavljević, Ivana and Novaković, Nikola and Mahnke, Heinz-Eberhard and Romčević, Nebojša Ž. and Medić, Mirjana and Paskaš Mamula, Bojana and Ivanović, Nenad",
year = "2013",
abstract = "The X-ray absorption near edge structure technique was employed for studies of coordination environments and valence states of impurity atoms (Mn, In and Ga) in a series of narrow band gap PbTe-based semiconductors. Impurity atoms absorption data were analysed with the help of the Real Space Full Multiple Scattering FEFF8.2 code. These results are complemented with band structure calculations using the full potential augmented plane waves method extended by local orbitals using WIEN2k code. Impurity atoms are found to be off-centred from the regular lattice positions each in a specific manner, which leads to formation of significantly different local structures from that expected in host PbTe. Observed structural modifications are accompanied by the change in the impurity atoms valence states. These findings support and extend our previous results obtained with various techniques on this class of materials.",
journal = "International Journal of Materials Research",
title = "X-ray absorption near edge structure studies of Pb1-xMnxTe(In, Ga) systems",
volume = "104",
number = "3",
pages = "319-325",
doi = "10.3139/146.110857"
}
Radisavljević, I., Novaković, N., Mahnke, H., Romčević, N. Ž., Medić, M., Paskaš Mamula, B.,& Ivanović, N.. (2013). X-ray absorption near edge structure studies of Pb1-xMnxTe(In, Ga) systems. in International Journal of Materials Research, 104(3), 319-325.
https://doi.org/10.3139/146.110857
Radisavljević I, Novaković N, Mahnke H, Romčević NŽ, Medić M, Paskaš Mamula B, Ivanović N. X-ray absorption near edge structure studies of Pb1-xMnxTe(In, Ga) systems. in International Journal of Materials Research. 2013;104(3):319-325.
doi:10.3139/146.110857 .
Radisavljević, Ivana, Novaković, Nikola, Mahnke, Heinz-Eberhard, Romčević, Nebojša Ž., Medić, Mirjana, Paskaš Mamula, Bojana, Ivanović, Nenad, "X-ray absorption near edge structure studies of Pb1-xMnxTe(In, Ga) systems" in International Journal of Materials Research, 104, no. 3 (2013):319-325,
https://doi.org/10.3139/146.110857 . .
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Structural Investigation of Zno:Fe Doped System

Novaković, Nikola; Radisavljević, Ivana; Paskaš Mamula, Bojana; Medić, Mirjana; Matović, Branko; Paunović, Novica M.; Ivanović, Nenad

(2012)

TY  - CONF
AU  - Novaković, Nikola
AU  - Radisavljević, Ivana
AU  - Paskaš Mamula, Bojana
AU  - Medić, Mirjana
AU  - Matović, Branko
AU  - Paunović, Novica M.
AU  - Ivanović, Nenad
PY  - 2012
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/6977
AB  - Nanosized powder of ZnO doped with 5 at% of Fe was prepared and characterized by X ray diffractometry, while local atomic arrangements around different absorbing atoms was characterized by EXAFS measurements. Also, existence of significant magnetic moments of absorbant atoms was investigated using XMCD technique, while overall magnetic properties were sampled by magnetometric measurements. To get better insight in mechanisms behind such a subtle effect, ab initio calculations of electronic structure of dopped system has also been performed. Although, calculations predict small magnetic moments on Fe and to small extent on neighbouring atoms, XMCD and magnetic measurements reveal no sign of magnetic ordering in this compound, proving once more the decisive role of preparation technique in obtaining the desired effect.
T1  - Structural Investigation of Zno:Fe Doped System
SP  - 209
EP  - 212
ER  - 
@conference{
author = "Novaković, Nikola and Radisavljević, Ivana and Paskaš Mamula, Bojana and Medić, Mirjana and Matović, Branko and Paunović, Novica M. and Ivanović, Nenad",
year = "2012",
abstract = "Nanosized powder of ZnO doped with 5 at% of Fe was prepared and characterized by X ray diffractometry, while local atomic arrangements around different absorbing atoms was characterized by EXAFS measurements. Also, existence of significant magnetic moments of absorbant atoms was investigated using XMCD technique, while overall magnetic properties were sampled by magnetometric measurements. To get better insight in mechanisms behind such a subtle effect, ab initio calculations of electronic structure of dopped system has also been performed. Although, calculations predict small magnetic moments on Fe and to small extent on neighbouring atoms, XMCD and magnetic measurements reveal no sign of magnetic ordering in this compound, proving once more the decisive role of preparation technique in obtaining the desired effect.",
title = "Structural Investigation of Zno:Fe Doped System",
pages = "209-212"
}
Novaković, N., Radisavljević, I., Paskaš Mamula, B., Medić, M., Matović, B., Paunović, N. M.,& Ivanović, N.. (2012). Structural Investigation of Zno:Fe Doped System. , 209-212.
Novaković N, Radisavljević I, Paskaš Mamula B, Medić M, Matović B, Paunović NM, Ivanović N. Structural Investigation of Zno:Fe Doped System. 2012;:209-212..
Novaković, Nikola, Radisavljević, Ivana, Paskaš Mamula, Bojana, Medić, Mirjana, Matović, Branko, Paunović, Novica M., Ivanović, Nenad, "Structural Investigation of Zno:Fe Doped System" (2012):209-212.