Radaković, Jana

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orcid::0000-0002-5073-4921
  • Radaković, Jana (22)
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Author's Bibliography

Mechanochemical modification of LiAlH4 with Fe2O3 - A combined DFT and experimental study

Dragojlović, Milijana; Milanović, Igor; Gradišek, Anton; Kurko, Sandra; Mitrić, Miodrag; Umićević, Ana; Radaković, Jana; Batalović, Katarina

(2021)

TY  - JOUR
AU  - Dragojlović, Milijana
AU  - Milanović, Igor
AU  - Gradišek, Anton
AU  - Kurko, Sandra
AU  - Mitrić, Miodrag
AU  - Umićević, Ana
AU  - Radaković, Jana
AU  - Batalović, Katarina
PY  - 2021
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/9087
AB  - LiAlH4 is a promising material for hydrogen storage, having the theoretical gravimetric density of 10.6 wt% H2. In order to decrease the temperature where hydrogen is released, we investigated the catalytic influence of Fe2O3 on LiAlH4 dehydrogenation, as a model case for understanding the effects transition oxide additives have in the catalysis process. Quick mechanochemical synthesis of LiAlH4 + 5 wt% Fe2O3 led to the significant decrease of the hydrogen desorption temperature, and desorption of over 7 wt%H2 in the temperature range 143–154 °C. Density functional theory (DFT)-based calculations with Tran-Blaha modified Becke-Johnson functional (TBmBJ) address the electronic structure of LiAlH4 and Li3AlH6. 57Fe Mössbauer study shows the change in the oxidational state of iron during hydrogen desorption, while the 1H NMR study reveals the presence of paramagnetic species that affect relaxation. The electron transfer from hydrides is discussed as the proposed mechanism of destabilization of LiAlH4 + 5 wt% Fe2O3. © 2021 Hydrogen Energy Publications LLC
T2  - International Journal of Hydrogen Energy
T1  - Mechanochemical modification of LiAlH4 with Fe2O3 - A combined DFT and experimental study
VL  - 46
IS  - 24
SP  - 13070
EP  - 13081
DO  - 10.1016/j.ijhydene.2021.01.086
ER  - 
@article{
author = "Dragojlović, Milijana and Milanović, Igor and Gradišek, Anton and Kurko, Sandra and Mitrić, Miodrag and Umićević, Ana and Radaković, Jana and Batalović, Katarina",
year = "2021",
url = "https://vinar.vin.bg.ac.rs/handle/123456789/9087",
abstract = "LiAlH4 is a promising material for hydrogen storage, having the theoretical gravimetric density of 10.6 wt% H2. In order to decrease the temperature where hydrogen is released, we investigated the catalytic influence of Fe2O3 on LiAlH4 dehydrogenation, as a model case for understanding the effects transition oxide additives have in the catalysis process. Quick mechanochemical synthesis of LiAlH4 + 5 wt% Fe2O3 led to the significant decrease of the hydrogen desorption temperature, and desorption of over 7 wt%H2 in the temperature range 143–154 °C. Density functional theory (DFT)-based calculations with Tran-Blaha modified Becke-Johnson functional (TBmBJ) address the electronic structure of LiAlH4 and Li3AlH6. 57Fe Mössbauer study shows the change in the oxidational state of iron during hydrogen desorption, while the 1H NMR study reveals the presence of paramagnetic species that affect relaxation. The electron transfer from hydrides is discussed as the proposed mechanism of destabilization of LiAlH4 + 5 wt% Fe2O3. © 2021 Hydrogen Energy Publications LLC",
journal = "International Journal of Hydrogen Energy",
title = "Mechanochemical modification of LiAlH4 with Fe2O3 - A combined DFT and experimental study",
volume = "46",
number = "24",
pages = "13070-13081",
doi = "10.1016/j.ijhydene.2021.01.086"
}
Dragojlović, M., Milanović, I., Gradišek, A., Kurko, S., Mitrić, M., Umićević, A., Radaković, J.,& Batalović, K. (2021). Mechanochemical modification of LiAlH4 with Fe2O3 - A combined DFT and experimental study.
International Journal of Hydrogen Energy, 46(24), 13070-13081.
https://doi.org/10.1016/j.ijhydene.2021.01.086
Dragojlović M, Milanović I, Gradišek A, Kurko S, Mitrić M, Umićević A, Radaković J, Batalović K. Mechanochemical modification of LiAlH4 with Fe2O3 - A combined DFT and experimental study. International Journal of Hydrogen Energy. 2021;46(24):13070-13081
Dragojlović Milijana, Milanović Igor, Gradišek Anton, Kurko Sandra, Mitrić Miodrag, Umićević Ana, Radaković Jana, Batalović Katarina, "Mechanochemical modification of LiAlH4 with Fe2O3 - A combined DFT and experimental study" International Journal of Hydrogen Energy, 46, no. 24 (2021):13070-13081,
https://doi.org/10.1016/j.ijhydene.2021.01.086 .

Mechanochemical modification of LiAlH4 with Fe2O3 - A combined DFT and experimental study

Dragojlović, Milijana; Milanović, Igor; Gradišek, Anton; Kurko, Sandra V.; Mitrić, Miodrag; Umićević, Ana; Radaković, Jana; Batalović, Katarina

(2021)

TY  - JOUR
AU  - Dragojlović, Milijana
AU  - Milanović, Igor
AU  - Gradišek, Anton
AU  - Kurko, Sandra V.
AU  - Mitrić, Miodrag
AU  - Umićević, Ana
AU  - Radaković, Jana
AU  - Batalović, Katarina
PY  - 2021
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/9091
AB  - LiAlH4 is a promising material for hydrogen storage, having the theoretical gravimetric density of 10.6 wt% H2. In order to decrease the temperature where hydrogen is released, we investigated the catalytic influence of Fe2O3 on LiAlH4 dehydrogenation, as a model case for understanding the effects transition oxide additives have in the catalysis process. Quick mechanochemical synthesis of LiAlH4 + 5 wt% Fe2O3 led to the significant decrease of the hydrogen desorption temperature, and desorption of over 7 wt%H2 in the temperature range 143–154 °C. Density functional theory (DFT)-based calculations with Tran-Blaha modified Becke-Johnson functional (TBmBJ) address the electronic structure of LiAlH4 and Li3AlH6. 57Fe Mössbauer study shows the change in the oxidational state of iron during hydrogen desorption, while the 1H NMR study reveals the presence of paramagnetic species that affect relaxation. The electron transfer from hydrides is discussed as the proposed mechanism of destabilization of LiAlH4 + 5 wt% Fe2O3. © 2021 Hydrogen Energy Publications LLC
T2  - International Journal of Hydrogen Energy
T1  - Mechanochemical modification of LiAlH4 with Fe2O3 - A combined DFT and experimental study
VL  - 46
IS  - 24
SP  - 13070
EP  - 13081
DO  - 10.1016/j.ijhydene.2021.01.086
ER  - 
@article{
author = "Dragojlović, Milijana and Milanović, Igor and Gradišek, Anton and Kurko, Sandra V. and Mitrić, Miodrag and Umićević, Ana and Radaković, Jana and Batalović, Katarina",
year = "2021",
url = "https://vinar.vin.bg.ac.rs/handle/123456789/9091",
abstract = "LiAlH4 is a promising material for hydrogen storage, having the theoretical gravimetric density of 10.6 wt% H2. In order to decrease the temperature where hydrogen is released, we investigated the catalytic influence of Fe2O3 on LiAlH4 dehydrogenation, as a model case for understanding the effects transition oxide additives have in the catalysis process. Quick mechanochemical synthesis of LiAlH4 + 5 wt% Fe2O3 led to the significant decrease of the hydrogen desorption temperature, and desorption of over 7 wt%H2 in the temperature range 143–154 °C. Density functional theory (DFT)-based calculations with Tran-Blaha modified Becke-Johnson functional (TBmBJ) address the electronic structure of LiAlH4 and Li3AlH6. 57Fe Mössbauer study shows the change in the oxidational state of iron during hydrogen desorption, while the 1H NMR study reveals the presence of paramagnetic species that affect relaxation. The electron transfer from hydrides is discussed as the proposed mechanism of destabilization of LiAlH4 + 5 wt% Fe2O3. © 2021 Hydrogen Energy Publications LLC",
journal = "International Journal of Hydrogen Energy",
title = "Mechanochemical modification of LiAlH4 with Fe2O3 - A combined DFT and experimental study",
volume = "46",
number = "24",
pages = "13070-13081",
doi = "10.1016/j.ijhydene.2021.01.086"
}
Dragojlović, M., Milanović, I., Gradišek, A., Kurko, S. V., Mitrić, M., Umićević, A., Radaković, J.,& Batalović, K. (2021). Mechanochemical modification of LiAlH4 with Fe2O3 - A combined DFT and experimental study.
International Journal of Hydrogen Energy, 46(24), 13070-13081.
https://doi.org/10.1016/j.ijhydene.2021.01.086
Dragojlović M, Milanović I, Gradišek A, Kurko SV, Mitrić M, Umićević A, Radaković J, Batalović K. Mechanochemical modification of LiAlH4 with Fe2O3 - A combined DFT and experimental study. International Journal of Hydrogen Energy. 2021;46(24):13070-13081
Dragojlović Milijana, Milanović Igor, Gradišek Anton, Kurko Sandra V., Mitrić Miodrag, Umićević Ana, Radaković Jana, Batalović Katarina, "Mechanochemical modification of LiAlH4 with Fe2O3 - A combined DFT and experimental study" International Journal of Hydrogen Energy, 46, no. 24 (2021):13070-13081,
https://doi.org/10.1016/j.ijhydene.2021.01.086 .

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",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/8169",
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.
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. ChemPhysChem. 2019;20(10):1216-1247
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" ChemPhysChem, 20, no. 10 (2019):1216-1247,
https://doi.org/10.1002/cphc.201801125 .
1
6
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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",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/8161",
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.
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. ChemPhysChem. 2019;20(10):1216-1247
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" ChemPhysChem, 20, no. 10 (2019):1216-1247,
https://doi.org/10.1002/cphc.201801125 .
1
6
4
6

BiFeO3 perovskites: A multidisciplinary approach to multiferroics

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

(2017)

TY  - JOUR
AU  - Čebela, Maria
AU  - Zagorac, Dejan
AU  - Batalović, Katarina
AU  - Radaković, Jana
AU  - Stojadinovic, Bojan
AU  - Spasojević, Vojislav
AU  - Hercigonja, Radmila V.
PY  - 2017
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/1353
AB  - Bismuth ferrite (BiFeO3) is one of the most studied multiferroic system with a large number of published articles. This is mainly because BiFeO3 material possesses both ferromagnetic and ferroelectric properties observed at room temperature, which opens great possibility for industrial and technological applications. Well crystallized single-crystal BiFeO3 nanopowder has been successfully synthesized with the hydrothermal method. The phase composition of the synthesized samples was determined by the x-ray diffraction (XRD) analysis, and the results showed that synthesized material crystallizes in the space group R3c as alpha-BiFeO3 phase, which was confirmed by the previous experiments. In addition, a structure prediction has been performed and 11 additional BiFeO3 modifications have been proposed. In the next phase, an ab initio optimization of predicted structures has been performed and the structure of the gamma-form has been elucidated. Furthermore, electronic and magnetic properties of BiFeO3 were investigated using combination of experimental and theoretical methods. Spectroscopic Ellipsometry has been used to study electronic properties of BiFeO3, while magnetic behavior of synthesized material was investigated by SQUID. Finally, theoretical studies were performed using a full potential linearized augmented plane-waves plus local orbital (FP(L)APW+lo) method, based on density functional theory (DFT).
T2  - Ceramics International
T1  - BiFeO3 perovskites: A multidisciplinary approach to multiferroics
VL  - 43
IS  - 1
SP  - 1256
EP  - 1264
DO  - 10.1016/j.ceramint.2016.10.074
ER  - 
@article{
author = "Čebela, Maria and Zagorac, Dejan and Batalović, Katarina and Radaković, Jana and Stojadinovic, Bojan and Spasojević, Vojislav and Hercigonja, Radmila V.",
year = "2017",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/1353",
abstract = "Bismuth ferrite (BiFeO3) is one of the most studied multiferroic system with a large number of published articles. This is mainly because BiFeO3 material possesses both ferromagnetic and ferroelectric properties observed at room temperature, which opens great possibility for industrial and technological applications. Well crystallized single-crystal BiFeO3 nanopowder has been successfully synthesized with the hydrothermal method. The phase composition of the synthesized samples was determined by the x-ray diffraction (XRD) analysis, and the results showed that synthesized material crystallizes in the space group R3c as alpha-BiFeO3 phase, which was confirmed by the previous experiments. In addition, a structure prediction has been performed and 11 additional BiFeO3 modifications have been proposed. In the next phase, an ab initio optimization of predicted structures has been performed and the structure of the gamma-form has been elucidated. Furthermore, electronic and magnetic properties of BiFeO3 were investigated using combination of experimental and theoretical methods. Spectroscopic Ellipsometry has been used to study electronic properties of BiFeO3, while magnetic behavior of synthesized material was investigated by SQUID. Finally, theoretical studies were performed using a full potential linearized augmented plane-waves plus local orbital (FP(L)APW+lo) method, based on density functional theory (DFT).",
journal = "Ceramics International",
title = "BiFeO3 perovskites: A multidisciplinary approach to multiferroics",
volume = "43",
number = "1",
pages = "1256-1264",
doi = "10.1016/j.ceramint.2016.10.074"
}
Čebela, M., Zagorac, D., Batalović, K., Radaković, J., Stojadinovic, B., Spasojević, V.,& Hercigonja, R. V. (2017). BiFeO3 perovskites: A multidisciplinary approach to multiferroics.
Ceramics International, 43(1), 1256-1264.
https://doi.org/10.1016/j.ceramint.2016.10.074
Čebela M, Zagorac D, Batalović K, Radaković J, Stojadinovic B, Spasojević V, Hercigonja RV. BiFeO3 perovskites: A multidisciplinary approach to multiferroics. Ceramics International. 2017;43(1):1256-1264
Čebela Maria, Zagorac Dejan, Batalović Katarina, Radaković Jana, Stojadinovic Bojan, Spasojević Vojislav, Hercigonja Radmila V., "BiFeO3 perovskites: A multidisciplinary approach to multiferroics" Ceramics International, 43, no. 1 (2017):1256-1264,
https://doi.org/10.1016/j.ceramint.2016.10.074 .
40
31
40

Study on electronic properties of alpha-, beta- and gamma-AlH3 - The theoretical approach

Savić, Milijana; Radaković, Jana; Batalović, Katarina

(2017)

TY  - JOUR
AU  - Savić, Milijana
AU  - Radaković, Jana
AU  - Batalović, Katarina
PY  - 2017
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/1565
AB  - AIH(3) polymorphs (alpha-, beta-, gamma-) are highly promising materials for hydrogen storage and hydride electronics applications. Given the recent developments in the synthesis and hydrogen desorption approaches, here presented detailed comparison study of three AIH3 polymorphs (alpha-, beta-, gamma-) is aimed to explain and potentially guide the improvements in applicability of these materials. We use electronic structure calculations based on the density functional theory (DFT) to address stability and bonding in alpha-, beta- and gamma-AlH3. For better understanding of stability of various polymorphs, formation enthalpy of alpha-AlH3 is also addressed. Electronic properties (electronic density distribution, density of states, band structure and Baders charge) are calculated using both generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) for exchange-correlation, as well as additional Tran-Blaha modified Becke-Johnson functional (TBmBJ) for exchange. Study shows interesting correlation of electronic structure and bond strength, not observed in previously reported studies of alanes, and presents results obtained using TBmBJ method applied on beta- and gamma-alanes. Band gaps, calculated using TBmBJ, are increased up to 96% as compared to the GGA-PBE values. Due to the lack of experimental data, strong conclusion on the applicability of TBmBJ for alanes cannot be made, although good agreement to G(0)W(0) value and overestimation of GW value is seen in case of alpha-AlH3. Band structure calculations lead to conclusions on electron mobility and other types of application beside hydrogen storage, while based on Baders theory we compare bonding in all investigated polymorphs. (C) 2017 Elsevier B.V. All rights reserved.
T2  - Computational Materials Science
T1  - Study on electronic properties of alpha-, beta- and gamma-AlH3 - The theoretical approach
VL  - 134
SP  - 100
EP  - 108
DO  - 10.1016/j.commatsci.2017.03.034
ER  - 
@article{
author = "Savić, Milijana and Radaković, Jana and Batalović, Katarina",
year = "2017",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/1565",
abstract = "AIH(3) polymorphs (alpha-, beta-, gamma-) are highly promising materials for hydrogen storage and hydride electronics applications. Given the recent developments in the synthesis and hydrogen desorption approaches, here presented detailed comparison study of three AIH3 polymorphs (alpha-, beta-, gamma-) is aimed to explain and potentially guide the improvements in applicability of these materials. We use electronic structure calculations based on the density functional theory (DFT) to address stability and bonding in alpha-, beta- and gamma-AlH3. For better understanding of stability of various polymorphs, formation enthalpy of alpha-AlH3 is also addressed. Electronic properties (electronic density distribution, density of states, band structure and Baders charge) are calculated using both generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) for exchange-correlation, as well as additional Tran-Blaha modified Becke-Johnson functional (TBmBJ) for exchange. Study shows interesting correlation of electronic structure and bond strength, not observed in previously reported studies of alanes, and presents results obtained using TBmBJ method applied on beta- and gamma-alanes. Band gaps, calculated using TBmBJ, are increased up to 96% as compared to the GGA-PBE values. Due to the lack of experimental data, strong conclusion on the applicability of TBmBJ for alanes cannot be made, although good agreement to G(0)W(0) value and overestimation of GW value is seen in case of alpha-AlH3. Band structure calculations lead to conclusions on electron mobility and other types of application beside hydrogen storage, while based on Baders theory we compare bonding in all investigated polymorphs. (C) 2017 Elsevier B.V. All rights reserved.",
journal = "Computational Materials Science",
title = "Study on electronic properties of alpha-, beta- and gamma-AlH3 - The theoretical approach",
volume = "134",
pages = "100-108",
doi = "10.1016/j.commatsci.2017.03.034"
}
Savić, M., Radaković, J.,& Batalović, K. (2017). Study on electronic properties of alpha-, beta- and gamma-AlH3 - The theoretical approach.
Computational Materials Science, 134, 100-108.
https://doi.org/10.1016/j.commatsci.2017.03.034
Savić M, Radaković J, Batalović K. Study on electronic properties of alpha-, beta- and gamma-AlH3 - The theoretical approach. Computational Materials Science. 2017;134:100-108
Savić Milijana, Radaković Jana, Batalović Katarina, "Study on electronic properties of alpha-, beta- and gamma-AlH3 - The theoretical approach" Computational Materials Science, 134 (2017):100-108,
https://doi.org/10.1016/j.commatsci.2017.03.034 .
3
1
3

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

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

(2017)

TY  - JOUR
AU  - Batalović, Katarina
AU  - Bundaleski, Nenad
AU  - Radaković, Jana
AU  - Abazović, Nadica
AU  - Mitrić, Miodrag
AU  - Silva, R. A.
AU  - Savić, Milijana
AU  - Belošević-Čavor, Jelena
AU  - Rakočević, Zlatko Lj.
AU  - Rangel, C. M.
PY  - 2017
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/1456
AB  - Nitrogen-doped TiO2 (N-TiO2) is considered as one of the most promising materials for various photocatalytic applications, while noble metals Pd and Pt are known as good catalysts for hydrogen evolution. This work focuses on the determination of structural and electronic modifications of N-TiO2, achieved by noble metal deposition at the surface, as a starting indicator for potential applications. We focus on the properties of easily synthesized nanocrystalline nitrogen-doped anatase TiO2, modified by depositing small amounts of Pd (0.05 wt%) and Pt (0.10 wt%), aiming to demonstrate efficient enhancement of optical properties. The chemical states of dopants are studied in detail, using X-ray photoemission spectroscopy, to address the potential of N-TiO2 to act as a support for metallic nanoparticles. DFT calculations are used to resolve substitutional from interstitial nitrogen doping of anatase TiO2, as well as to study the combined effect of nitrogen doping and oxygen vacancy formation. Based on the binding energies calculated using Slaters transition state theory, dominant contribution to the N 1s binding energy at 399.8 eV is ascribed to interstitially doped nitrogen in anatase TiO2. Given that both structure and photocatalytic properties depend greatly on the synthesis procedure, this work contributes further to establishing correlation between the structure and optical properties of the noble metal modified N-TiO2 system.
T2  - Physical Chemistry Chemical Physics
T1  - Modification of N-doped TiO2 photocatalysts using noble metals (Pt, Pd) - a combined XPS and DFT study
VL  - 19
IS  - 10
SP  - 7062
EP  - 7071
DO  - 10.1039/c7cp00188f
ER  - 
@article{
author = "Batalović, Katarina and Bundaleski, Nenad and Radaković, Jana and Abazović, Nadica and Mitrić, Miodrag and Silva, R. A. and Savić, Milijana and Belošević-Čavor, Jelena and Rakočević, Zlatko Lj. and Rangel, C. M.",
year = "2017",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/1456",
abstract = "Nitrogen-doped TiO2 (N-TiO2) is considered as one of the most promising materials for various photocatalytic applications, while noble metals Pd and Pt are known as good catalysts for hydrogen evolution. This work focuses on the determination of structural and electronic modifications of N-TiO2, achieved by noble metal deposition at the surface, as a starting indicator for potential applications. We focus on the properties of easily synthesized nanocrystalline nitrogen-doped anatase TiO2, modified by depositing small amounts of Pd (0.05 wt%) and Pt (0.10 wt%), aiming to demonstrate efficient enhancement of optical properties. The chemical states of dopants are studied in detail, using X-ray photoemission spectroscopy, to address the potential of N-TiO2 to act as a support for metallic nanoparticles. DFT calculations are used to resolve substitutional from interstitial nitrogen doping of anatase TiO2, as well as to study the combined effect of nitrogen doping and oxygen vacancy formation. Based on the binding energies calculated using Slaters transition state theory, dominant contribution to the N 1s binding energy at 399.8 eV is ascribed to interstitially doped nitrogen in anatase TiO2. Given that both structure and photocatalytic properties depend greatly on the synthesis procedure, this work contributes further to establishing correlation between the structure and optical properties of the noble metal modified N-TiO2 system.",
journal = "Physical Chemistry Chemical Physics",
title = "Modification of N-doped TiO2 photocatalysts using noble metals (Pt, Pd) - a combined XPS and DFT study",
volume = "19",
number = "10",
pages = "7062-7071",
doi = "10.1039/c7cp00188f"
}
Batalović, K., Bundaleski, N., Radaković, J., Abazović, N., Mitrić, M., Silva, R. A., Savić, M., Belošević-Čavor, J., Rakočević, Z. Lj.,& Rangel, C. M. (2017). Modification of N-doped TiO2 photocatalysts using noble metals (Pt, Pd) - a combined XPS and DFT study.
Physical Chemistry Chemical Physics, 19(10), 7062-7071.
https://doi.org/10.1039/c7cp00188f
Batalović K, Bundaleski N, Radaković J, Abazović N, Mitrić M, Silva RA, Savić M, Belošević-Čavor J, Rakočević ZL, Rangel CM. Modification of N-doped TiO2 photocatalysts using noble metals (Pt, Pd) - a combined XPS and DFT study. Physical Chemistry Chemical Physics. 2017;19(10):7062-7071
Batalović Katarina, Bundaleski Nenad, Radaković Jana, Abazović Nadica, Mitrić Miodrag, Silva R. A., Savić Milijana, Belošević-Čavor Jelena, Rakočević Zlatko Lj., Rangel C. M., "Modification of N-doped TiO2 photocatalysts using noble metals (Pt, Pd) - a combined XPS and DFT study" Physical Chemistry Chemical Physics, 19, no. 10 (2017):7062-7071,
https://doi.org/10.1039/c7cp00188f .
1
30
25
31

Theoretical investigation of interaction of hydrogen and intermetallic compound YCo5

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

(2017)

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

Influence of Ta and Nb on the hydrogen absorption kinetics in Zr-based alloys

Conic, D.; Gradisek, A.; Radaković, Jana; Iordoc, M.; Mirković, Miljana M.; Čebela, Maria; Batalović, Katarina

(2015)

TY  - JOUR
AU  - Conic, D.
AU  - Gradisek, A.
AU  - Radaković, Jana
AU  - Iordoc, M.
AU  - Mirković, Miljana M.
AU  - Čebela, Maria
AU  - Batalović, Katarina
PY  - 2015
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/269
AB  - The kinetics of hydrogen absorption in Zr alloys containing Nb and Ta admixtures (10 wt% Nb, 12 wt%Ta and 10 wt%Nb and 12 wt%Ta) is addressed. Hydrogen absorption is measured in the temperature range 400-700 degrees C at hydrogen pressure 1 bar using the volumetric method, and a kinetic analysis is performed to determine the mechanisms and rates of hydrogen absorption. To get further insight into hydrogen diffusivity in zirconium hydride, H-1 NMR spectroscopy is used to provide the activation energies for proton jumping in the studied samples. The tantalum is found to dominantly influence the surface reactivity, while niobium influences large decrease of the activation energy for hydrogen diffusion in the bulk of zirconium hydride. This behavior is linked to the information on the structure of the alloys obtained by XRD. Copyright.(C) 2015, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
T2  - International Journal of Hydrogen Energy
T1  - Influence of Ta and Nb on the hydrogen absorption kinetics in Zr-based alloys
VL  - 40
IS  - 16
SP  - 5677
EP  - 5682
DO  - 10.1016/j.ijhydene.2015.02.083
ER  - 
@article{
author = "Conic, D. and Gradisek, A. and Radaković, Jana and Iordoc, M. and Mirković, Miljana M. and Čebela, Maria and Batalović, Katarina",
year = "2015",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/269",
abstract = "The kinetics of hydrogen absorption in Zr alloys containing Nb and Ta admixtures (10 wt% Nb, 12 wt%Ta and 10 wt%Nb and 12 wt%Ta) is addressed. Hydrogen absorption is measured in the temperature range 400-700 degrees C at hydrogen pressure 1 bar using the volumetric method, and a kinetic analysis is performed to determine the mechanisms and rates of hydrogen absorption. To get further insight into hydrogen diffusivity in zirconium hydride, H-1 NMR spectroscopy is used to provide the activation energies for proton jumping in the studied samples. The tantalum is found to dominantly influence the surface reactivity, while niobium influences large decrease of the activation energy for hydrogen diffusion in the bulk of zirconium hydride. This behavior is linked to the information on the structure of the alloys obtained by XRD. Copyright.(C) 2015, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.",
journal = "International Journal of Hydrogen Energy",
title = "Influence of Ta and Nb on the hydrogen absorption kinetics in Zr-based alloys",
volume = "40",
number = "16",
pages = "5677-5682",
doi = "10.1016/j.ijhydene.2015.02.083"
}
Conic, D., Gradisek, A., Radaković, J., Iordoc, M., Mirković, M. M., Čebela, M.,& Batalović, K. (2015). Influence of Ta and Nb on the hydrogen absorption kinetics in Zr-based alloys.
International Journal of Hydrogen Energy, 40(16), 5677-5682.
https://doi.org/10.1016/j.ijhydene.2015.02.083
Conic D, Gradisek A, Radaković J, Iordoc M, Mirković MM, Čebela M, Batalović K. Influence of Ta and Nb on the hydrogen absorption kinetics in Zr-based alloys. International Journal of Hydrogen Energy. 2015;40(16):5677-5682
Conic D., Gradisek A., Radaković Jana, Iordoc M., Mirković Miljana M., Čebela Maria, Batalović Katarina, "Influence of Ta and Nb on the hydrogen absorption kinetics in Zr-based alloys" International Journal of Hydrogen Energy, 40, no. 16 (2015):5677-5682,
https://doi.org/10.1016/j.ijhydene.2015.02.083 .
12
13
13

Hydrogen diffusion in MgH2 doped with Ti, Mn and Fe

Koteski, Vasil J.; Belošević-Čavor, Jelena; Batalović, Katarina; Radaković, Jana; Umićević, Ana

(2015)

TY  - JOUR
AU  - Koteski, Vasil J.
AU  - Belošević-Čavor, Jelena
AU  - Batalović, Katarina
AU  - Radaković, Jana
AU  - Umićević, Ana
PY  - 2015
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/254
AB  - Incorporation of suitable dopants in MgH2 is widely investigated as the way of improving hydrogen storage characteristics of this material. The catalytic role of transition metal dopants on hydrogen desorption from MgH2 is very promising, but further attention is required in order to optimize the experimental methods and design materials with desired properties. In this paper we investigate the role of Ti, Fe, and Mn on the transport properties of hydrogen in MgH2, which are marked as limiting factor in the effort to lower the hydrogen desorption temperature. Taking into account the lattice relaxation around the impurities, we consider a number of different diffusion paths in the pure and doped system. Using PAW DFT calculations in combination with the NEB method, we demonstrate that the diffusion of the most relevant positively charged hydrogen vacancy and negatively charged interstitial hydrogen atom is locally hindered by the presence of the impurity atoms.
T2  - RSC Advances
T1  - Hydrogen diffusion in MgH2 doped with Ti, Mn and Fe
VL  - 5
IS  - 44
SP  - 34894
EP  - 34899
DO  - 10.1039/c5ra04168f
ER  - 
@article{
author = "Koteski, Vasil J. and Belošević-Čavor, Jelena and Batalović, Katarina and Radaković, Jana and Umićević, Ana",
year = "2015",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/254",
abstract = "Incorporation of suitable dopants in MgH2 is widely investigated as the way of improving hydrogen storage characteristics of this material. The catalytic role of transition metal dopants on hydrogen desorption from MgH2 is very promising, but further attention is required in order to optimize the experimental methods and design materials with desired properties. In this paper we investigate the role of Ti, Fe, and Mn on the transport properties of hydrogen in MgH2, which are marked as limiting factor in the effort to lower the hydrogen desorption temperature. Taking into account the lattice relaxation around the impurities, we consider a number of different diffusion paths in the pure and doped system. Using PAW DFT calculations in combination with the NEB method, we demonstrate that the diffusion of the most relevant positively charged hydrogen vacancy and negatively charged interstitial hydrogen atom is locally hindered by the presence of the impurity atoms.",
journal = "RSC Advances",
title = "Hydrogen diffusion in MgH2 doped with Ti, Mn and Fe",
volume = "5",
number = "44",
pages = "34894-34899",
doi = "10.1039/c5ra04168f"
}
Koteski, V. J., Belošević-Čavor, J., Batalović, K., Radaković, J.,& Umićević, A. (2015). Hydrogen diffusion in MgH2 doped with Ti, Mn and Fe.
RSC Advances, 5(44), 34894-34899.
https://doi.org/10.1039/c5ra04168f
Koteski VJ, Belošević-Čavor J, Batalović K, Radaković J, Umićević A. Hydrogen diffusion in MgH2 doped with Ti, Mn and Fe. RSC Advances. 2015;5(44):34894-34899
Koteski Vasil J., Belošević-Čavor Jelena, Batalović Katarina, Radaković Jana, Umićević Ana, "Hydrogen diffusion in MgH2 doped with Ti, Mn and Fe" RSC Advances, 5, no. 44 (2015):34894-34899,
https://doi.org/10.1039/c5ra04168f .
15
15
16

Enhancing photocatalytic properties of rutile TiO2 by codoping with N and metals - Ab initio study

Belošević-Čavor, Jelena; Batalović, Katarina; Koteski, Vasil J.; Radaković, Jana; Rangel, C. M.

(2015)

TY  - JOUR
AU  - Belošević-Čavor, Jelena
AU  - Batalović, Katarina
AU  - Koteski, Vasil J.
AU  - Radaković, Jana
AU  - Rangel, C. M.
PY  - 2015
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/676
AB  - Substitutional N to O and M to Ti (M = Pt, V, Sb) codoped rutile TiO2 was investigated using density functional theory (OFT) based calculations with both standard and hybrid exchange-correlation functionals. The band gaps calculated using generalized gradient approximation (GGA) exhibited narrowing compared to the pure rutile TiO2 in all the investigated cases. In contrast, the results obtained with hybrid exchange-correlation functional showed that there was no band gap narrowing, but doping induced localized states within the band gap just above the valence band, as well as below the conduction band for Pt doped TiO2. The presence of broad intermediate states (IS) in the band gap could enhance visible light absorption through a two step optical transition from the valence to the conduction band via the IS and at the same time lower recombination of the photo-generated charges. Copyright (C) 2015, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
T2  - International Journal of Hydrogen Energy
T1  - Enhancing photocatalytic properties of rutile TiO2 by codoping with N and metals - Ab initio study
VL  - 40
IS  - 31
SP  - 9696
EP  - 9703
DO  - 10.1016/j.ijhydene.2015.06.001
ER  - 
@article{
author = "Belošević-Čavor, Jelena and Batalović, Katarina and Koteski, Vasil J. and Radaković, Jana and Rangel, C. M.",
year = "2015",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/676",
abstract = "Substitutional N to O and M to Ti (M = Pt, V, Sb) codoped rutile TiO2 was investigated using density functional theory (OFT) based calculations with both standard and hybrid exchange-correlation functionals. The band gaps calculated using generalized gradient approximation (GGA) exhibited narrowing compared to the pure rutile TiO2 in all the investigated cases. In contrast, the results obtained with hybrid exchange-correlation functional showed that there was no band gap narrowing, but doping induced localized states within the band gap just above the valence band, as well as below the conduction band for Pt doped TiO2. The presence of broad intermediate states (IS) in the band gap could enhance visible light absorption through a two step optical transition from the valence to the conduction band via the IS and at the same time lower recombination of the photo-generated charges. Copyright (C) 2015, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.",
journal = "International Journal of Hydrogen Energy",
title = "Enhancing photocatalytic properties of rutile TiO2 by codoping with N and metals - Ab initio study",
volume = "40",
number = "31",
pages = "9696-9703",
doi = "10.1016/j.ijhydene.2015.06.001"
}
Belošević-Čavor, J., Batalović, K., Koteski, V. J., Radaković, J.,& Rangel, C. M. (2015). Enhancing photocatalytic properties of rutile TiO2 by codoping with N and metals - Ab initio study.
International Journal of Hydrogen Energy, 40(31), 9696-9703.
https://doi.org/10.1016/j.ijhydene.2015.06.001
Belošević-Čavor J, Batalović K, Koteski VJ, Radaković J, Rangel CM. Enhancing photocatalytic properties of rutile TiO2 by codoping with N and metals - Ab initio study. International Journal of Hydrogen Energy. 2015;40(31):9696-9703
Belošević-Čavor Jelena, Batalović Katarina, Koteski Vasil J., Radaković Jana, Rangel C. M., "Enhancing photocatalytic properties of rutile TiO2 by codoping with N and metals - Ab initio study" International Journal of Hydrogen Energy, 40, no. 31 (2015):9696-9703,
https://doi.org/10.1016/j.ijhydene.2015.06.001 .
15
14
14

Density functional theory guide to structure and thermodynamics of metal hydrides - Case study of (Ti, Zr, Hf)Ni intermetallic compounds

Batalović, Katarina; Radaković, Jana; Koteski, Vasil J.; Savić, Milijana

(2015)

TY  - JOUR
AU  - Batalović, Katarina
AU  - Radaković, Jana
AU  - Koteski, Vasil J.
AU  - Savić, Milijana
PY  - 2015
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/747
AB  - Thermodynamics of hydride formation is one of the key properties of metal-hydrogen system and determines its applicability. Therefore, numerous researches are focused on the use of first-principles calculations as the predictive tool when investigating the stability of the hydrides. In this paper we use density functional theory to address two-step process of hydride formation in the MNi (M = Ti, Zr, Hf). Through systematic study of experimentally verified and hypothetical hydride phases, we examine the influence of crystal structure and intermetallic composition on electronic structure, stability and bonding of the hydrides. The unique properties and advantages of gamma-phase hydrides having orthorhombic crystal structure (space group Cmcm) for near-ambient hydrogen storage applications are pointed out, as well as the importance of further investigation of the crystal structure of the beta-phase hydrides. Calculated enthalpies of hydride formation/decomposition and desorption temperatures show good agreement with the wide range of experimental data taken from literature, demonstrating predictive power of the used approach for addressing structure-property relationship and giving complete overview of the important representatives of AB class of intermetallic compounds. Copyright (C) 2015, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
T2  - International Journal of Hydrogen Energy
T1  - Density functional theory guide to structure and thermodynamics of metal hydrides - Case study of (Ti, Zr, Hf)Ni intermetallic compounds
VL  - 40
IS  - 38
SP  - 13029
EP  - 13038
DO  - 10.1016/j.ijhydene.2015.07.142
ER  - 
@article{
author = "Batalović, Katarina and Radaković, Jana and Koteski, Vasil J. and Savić, Milijana",
year = "2015",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/747",
abstract = "Thermodynamics of hydride formation is one of the key properties of metal-hydrogen system and determines its applicability. Therefore, numerous researches are focused on the use of first-principles calculations as the predictive tool when investigating the stability of the hydrides. In this paper we use density functional theory to address two-step process of hydride formation in the MNi (M = Ti, Zr, Hf). Through systematic study of experimentally verified and hypothetical hydride phases, we examine the influence of crystal structure and intermetallic composition on electronic structure, stability and bonding of the hydrides. The unique properties and advantages of gamma-phase hydrides having orthorhombic crystal structure (space group Cmcm) for near-ambient hydrogen storage applications are pointed out, as well as the importance of further investigation of the crystal structure of the beta-phase hydrides. Calculated enthalpies of hydride formation/decomposition and desorption temperatures show good agreement with the wide range of experimental data taken from literature, demonstrating predictive power of the used approach for addressing structure-property relationship and giving complete overview of the important representatives of AB class of intermetallic compounds. Copyright (C) 2015, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.",
journal = "International Journal of Hydrogen Energy",
title = "Density functional theory guide to structure and thermodynamics of metal hydrides - Case study of (Ti, Zr, Hf)Ni intermetallic compounds",
volume = "40",
number = "38",
pages = "13029-13038",
doi = "10.1016/j.ijhydene.2015.07.142"
}
Batalović, K., Radaković, J., Koteski, V. J.,& Savić, M. (2015). Density functional theory guide to structure and thermodynamics of metal hydrides - Case study of (Ti, Zr, Hf)Ni intermetallic compounds.
International Journal of Hydrogen Energy, 40(38), 13029-13038.
https://doi.org/10.1016/j.ijhydene.2015.07.142
Batalović K, Radaković J, Koteski VJ, Savić M. Density functional theory guide to structure and thermodynamics of metal hydrides - Case study of (Ti, Zr, Hf)Ni intermetallic compounds. International Journal of Hydrogen Energy. 2015;40(38):13029-13038
Batalović Katarina, Radaković Jana, Koteski Vasil J., Savić Milijana, "Density functional theory guide to structure and thermodynamics of metal hydrides - Case study of (Ti, Zr, Hf)Ni intermetallic compounds" International Journal of Hydrogen Energy, 40, no. 38 (2015):13029-13038,
https://doi.org/10.1016/j.ijhydene.2015.07.142 .
4
3
5

Interstitial hydrogen in Laves phases - local electronic structure modifications from first-principles

Radaković, Jana; Batalović, Katarina; Mađarević, Ivan; Belošević-Čavor, Jelena

(2014)

TY  - JOUR
AU  - Radaković, Jana
AU  - Batalović, Katarina
AU  - Mađarević, Ivan
AU  - Belošević-Čavor, Jelena
PY  - 2014
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/194
AB  - Understanding the microscopic aspect of the hydride formation process provides an insight into the experimentally observed properties of prospective hydrogen storage materials. In this paper, we have studied the local structural and electronic modifications induced by hydrogen absorption in cubic C15 Laves phases AB(2) (A = Zr; B = Cr, Mn, Ni), as well as the stability of the formed hydrides, by means of density functional theory (DFT). To address the effect of hydrogen absorbed in one of three tetrahedral sites (96g, 32e, and 8b) on the electronic structure of its surrounding atoms, we have calculated the electric field gradient (EFG) on the position of Cr, Mn, and Ni in pure and hydrogenated compounds. EFG is associated with the hydrogen site-preference, and formation enthalpies of ZrB2H hydrides are used to examine their formation feasibility. Obtained enthalpies reveal that ZrMn2H and ZrNi2H are both unstable regardless of the occupied site, and the only attainable hydride is ZrCr2H, with comparable occupational probability of sites 96g and 32e. EFG results indicate that a hydrogen distribution within the crystal depends on the level of induced electronic structure modifications; i.e., the hydrogen site-preference is governed by the condition of minimal divergence of the electronic charge from its initial distribution.
T2  - RSC Advances
T1  - Interstitial hydrogen in Laves phases - local electronic structure modifications from first-principles
VL  - 4
IS  - 97
SP  - 54769
EP  - 54774
DO  - 10.1039/c4ra09082a
ER  - 
@article{
author = "Radaković, Jana and Batalović, Katarina and Mađarević, Ivan and Belošević-Čavor, Jelena",
year = "2014",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/194",
abstract = "Understanding the microscopic aspect of the hydride formation process provides an insight into the experimentally observed properties of prospective hydrogen storage materials. In this paper, we have studied the local structural and electronic modifications induced by hydrogen absorption in cubic C15 Laves phases AB(2) (A = Zr; B = Cr, Mn, Ni), as well as the stability of the formed hydrides, by means of density functional theory (DFT). To address the effect of hydrogen absorbed in one of three tetrahedral sites (96g, 32e, and 8b) on the electronic structure of its surrounding atoms, we have calculated the electric field gradient (EFG) on the position of Cr, Mn, and Ni in pure and hydrogenated compounds. EFG is associated with the hydrogen site-preference, and formation enthalpies of ZrB2H hydrides are used to examine their formation feasibility. Obtained enthalpies reveal that ZrMn2H and ZrNi2H are both unstable regardless of the occupied site, and the only attainable hydride is ZrCr2H, with comparable occupational probability of sites 96g and 32e. EFG results indicate that a hydrogen distribution within the crystal depends on the level of induced electronic structure modifications; i.e., the hydrogen site-preference is governed by the condition of minimal divergence of the electronic charge from its initial distribution.",
journal = "RSC Advances",
title = "Interstitial hydrogen in Laves phases - local electronic structure modifications from first-principles",
volume = "4",
number = "97",
pages = "54769-54774",
doi = "10.1039/c4ra09082a"
}
Radaković, J., Batalović, K., Mađarević, I.,& Belošević-Čavor, J. (2014). Interstitial hydrogen in Laves phases - local electronic structure modifications from first-principles.
RSC Advances, 4(97), 54769-54774.
https://doi.org/10.1039/c4ra09082a
Radaković J, Batalović K, Mađarević I, Belošević-Čavor J. Interstitial hydrogen in Laves phases - local electronic structure modifications from first-principles. RSC Advances. 2014;4(97):54769-54774
Radaković Jana, Batalović Katarina, Mađarević Ivan, Belošević-Čavor Jelena, "Interstitial hydrogen in Laves phases - local electronic structure modifications from first-principles" RSC Advances, 4, no. 97 (2014):54769-54774,
https://doi.org/10.1039/c4ra09082a .
5
4
5

Transition metal doping of Mg2FeH6 - a DFT insight into synthesis and electronic structure

Batalović, Katarina; Radaković, Jana; Belošević-Čavor, Jelena; Koteski, Vasil J.

(2014)

TY  - JOUR
AU  - Batalović, Katarina
AU  - Radaković, Jana
AU  - Belošević-Čavor, Jelena
AU  - Koteski, Vasil J.
PY  - 2014
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/6034
AB  - Mg2FeH6 is a promising hydrogen storage material with one of the highest volumetric hydrogen density among the known hydrogen storage materials. However, its complicated synthesis and high temperature of hydrogen desorption limit wider applications. In this paper we study the influence of transition metal (Ni, Co, Mn) doping on the structural, electronic and hydrogen sorption properties of Mg2FeH6, using first-principles density functional theory calculations. The thermodynamics of three different synthesis routes is addressed, and all of the mentioned transition metals are found to destabilize Mg2FeH6. In addition, a detailed study of electronic structure properties, including densities of states (DOS) and charge transfer analysis (AIM), reveals that the doping with Ni, Mn and Co leads to the reduction of the direct band gap of Mg2FeH6.
T2  - Physical Chemistry Chemical Physics
T1  - Transition metal doping of Mg2FeH6 - a DFT insight into synthesis and electronic structure
VL  - 16
IS  - 24
SP  - 12356
EP  - 12361
DO  - 10.1039/c4cp01020e
ER  - 
@article{
author = "Batalović, Katarina and Radaković, Jana and Belošević-Čavor, Jelena and Koteski, Vasil J.",
year = "2014",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/6034",
abstract = "Mg2FeH6 is a promising hydrogen storage material with one of the highest volumetric hydrogen density among the known hydrogen storage materials. However, its complicated synthesis and high temperature of hydrogen desorption limit wider applications. In this paper we study the influence of transition metal (Ni, Co, Mn) doping on the structural, electronic and hydrogen sorption properties of Mg2FeH6, using first-principles density functional theory calculations. The thermodynamics of three different synthesis routes is addressed, and all of the mentioned transition metals are found to destabilize Mg2FeH6. In addition, a detailed study of electronic structure properties, including densities of states (DOS) and charge transfer analysis (AIM), reveals that the doping with Ni, Mn and Co leads to the reduction of the direct band gap of Mg2FeH6.",
journal = "Physical Chemistry Chemical Physics",
title = "Transition metal doping of Mg2FeH6 - a DFT insight into synthesis and electronic structure",
volume = "16",
number = "24",
pages = "12356-12361",
doi = "10.1039/c4cp01020e"
}
Batalović, K., Radaković, J., Belošević-Čavor, J.,& Koteski, V. J. (2014). Transition metal doping of Mg2FeH6 - a DFT insight into synthesis and electronic structure.
Physical Chemistry Chemical Physics, 16(24), 12356-12361.
https://doi.org/10.1039/c4cp01020e
Batalović K, Radaković J, Belošević-Čavor J, Koteski VJ. Transition metal doping of Mg2FeH6 - a DFT insight into synthesis and electronic structure. Physical Chemistry Chemical Physics. 2014;16(24):12356-12361
Batalović Katarina, Radaković Jana, Belošević-Čavor Jelena, Koteski Vasil J., "Transition metal doping of Mg2FeH6 - a DFT insight into synthesis and electronic structure" Physical Chemistry Chemical Physics, 16, no. 24 (2014):12356-12361,
https://doi.org/10.1039/c4cp01020e .
10
12
12

First principles study of HfV2 and ZrV2 phases: Structural analysis and site preference of Cd and Ta dopants

Radaković, Jana; Belošević-Čavor, Jelena; Koteski, Vasil J.

(2013)

TY  - JOUR
AU  - Radaković, Jana
AU  - Belošević-Čavor, Jelena
AU  - Koteski, Vasil J.
PY  - 2013
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/5250
AB  - We present first principles calculations of the electric field gradients (EFGs) in the pure cubic, tetragonal and orthorhombic phases of HfV2 and in the cubic phase of ZrV2. Band structure calculations of orthorhombic and tetragonal HfV2 are presented for the first time. EFGs are also calculated on the inserted Ta and Cd probe atoms, and results are compared with the existing experimental data from time differential perturbed angular correlations and nuclear magnetic resonance measurements. By this comparison, it was possible to determine the exact space group and crystallographic positions of orthorhombic HfV2, and the site preferences of the Ta and Cd probe atoms. We have also confirmed that the measured nonzero EFG in the Ta-doped cubic HfV2 structure originates from the displacement of Ta atoms from their equilibrium positions in the cubic environment. (C) 2012 Elsevier Ltd. All rights reserved.
T2  - Intermetallics
T1  - First principles study of HfV2 and ZrV2 phases: Structural analysis and site preference of Cd and Ta dopants
VL  - 32
SP  - 90
EP  - 95
DO  - 10.1016/j.intermet.2012.07.021
ER  - 
@article{
author = "Radaković, Jana and Belošević-Čavor, Jelena and Koteski, Vasil J.",
year = "2013",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/5250",
abstract = "We present first principles calculations of the electric field gradients (EFGs) in the pure cubic, tetragonal and orthorhombic phases of HfV2 and in the cubic phase of ZrV2. Band structure calculations of orthorhombic and tetragonal HfV2 are presented for the first time. EFGs are also calculated on the inserted Ta and Cd probe atoms, and results are compared with the existing experimental data from time differential perturbed angular correlations and nuclear magnetic resonance measurements. By this comparison, it was possible to determine the exact space group and crystallographic positions of orthorhombic HfV2, and the site preferences of the Ta and Cd probe atoms. We have also confirmed that the measured nonzero EFG in the Ta-doped cubic HfV2 structure originates from the displacement of Ta atoms from their equilibrium positions in the cubic environment. (C) 2012 Elsevier Ltd. All rights reserved.",
journal = "Intermetallics",
title = "First principles study of HfV2 and ZrV2 phases: Structural analysis and site preference of Cd and Ta dopants",
volume = "32",
pages = "90-95",
doi = "10.1016/j.intermet.2012.07.021"
}
Radaković, J., Belošević-Čavor, J.,& Koteski, V. J. (2013). First principles study of HfV2 and ZrV2 phases: Structural analysis and site preference of Cd and Ta dopants.
Intermetallics, 32, 90-95.
https://doi.org/10.1016/j.intermet.2012.07.021
Radaković J, Belošević-Čavor J, Koteski VJ. First principles study of HfV2 and ZrV2 phases: Structural analysis and site preference of Cd and Ta dopants. Intermetallics. 2013;32:90-95
Radaković Jana, Belošević-Čavor Jelena, Koteski Vasil J., "First principles study of HfV2 and ZrV2 phases: Structural analysis and site preference of Cd and Ta dopants" Intermetallics, 32 (2013):90-95,
https://doi.org/10.1016/j.intermet.2012.07.021 .
3
2
2

Hydrogen storage in Laves phases: First principles study of electronic structure and formation energies in HfV2 hydrides

Radaković, Jana; Belošević-Čavor, Jelena; Koteski, Vasil J.

(2013)

TY  - JOUR
AU  - Radaković, Jana
AU  - Belošević-Čavor, Jelena
AU  - Koteski, Vasil J.
PY  - 2013
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/5607
AB  - We present first principles calculations of the electronic structure, enthalpies of formation and electric field gradients in C15 HfV2Hx (x = 1, 2, 3, 4). In C15 Laves phases, hydrogen can occupy three possible interstitial positions: 96g, 32e, and 8b. To determine which one of these interstitials is the most favorable for storing hydrogen, enthalpies of formation were calculated for every site, with different concentrations of hydrogen. In order to investigate the change in electronic structure before and after hydrogenation, we calculated the electric field gradients induced by hydrogen on the vanadium, and compared them with the existing nuclear magnetic resonance measurements. This comparison enabled us to study the distribution of hydrogen atoms in the crystal lattice, as well as the occupation of possible interstitials. Copyright (C) 2013, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
T2  - International Journal of Hydrogen Energy
T1  - Hydrogen storage in Laves phases: First principles study of electronic structure and formation energies in HfV2 hydrides
VL  - 38
IS  - 22
SP  - 9229
EP  - 9235
DO  - 10.1016/j.ijhydene.2013.05.035
ER  - 
@article{
author = "Radaković, Jana and Belošević-Čavor, Jelena and Koteski, Vasil J.",
year = "2013",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/5607",
abstract = "We present first principles calculations of the electronic structure, enthalpies of formation and electric field gradients in C15 HfV2Hx (x = 1, 2, 3, 4). In C15 Laves phases, hydrogen can occupy three possible interstitial positions: 96g, 32e, and 8b. To determine which one of these interstitials is the most favorable for storing hydrogen, enthalpies of formation were calculated for every site, with different concentrations of hydrogen. In order to investigate the change in electronic structure before and after hydrogenation, we calculated the electric field gradients induced by hydrogen on the vanadium, and compared them with the existing nuclear magnetic resonance measurements. This comparison enabled us to study the distribution of hydrogen atoms in the crystal lattice, as well as the occupation of possible interstitials. Copyright (C) 2013, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.",
journal = "International Journal of Hydrogen Energy",
title = "Hydrogen storage in Laves phases: First principles study of electronic structure and formation energies in HfV2 hydrides",
volume = "38",
number = "22",
pages = "9229-9235",
doi = "10.1016/j.ijhydene.2013.05.035"
}
Radaković, J., Belošević-Čavor, J.,& Koteski, V. J. (2013). Hydrogen storage in Laves phases: First principles study of electronic structure and formation energies in HfV2 hydrides.
International Journal of Hydrogen Energy, 38(22), 9229-9235.
https://doi.org/10.1016/j.ijhydene.2013.05.035
Radaković J, Belošević-Čavor J, Koteski VJ. Hydrogen storage in Laves phases: First principles study of electronic structure and formation energies in HfV2 hydrides. International Journal of Hydrogen Energy. 2013;38(22):9229-9235
Radaković Jana, Belošević-Čavor Jelena, Koteski Vasil J., "Hydrogen storage in Laves phases: First principles study of electronic structure and formation energies in HfV2 hydrides" International Journal of Hydrogen Energy, 38, no. 22 (2013):9229-9235,
https://doi.org/10.1016/j.ijhydene.2013.05.035 .
3
3
3

Електронска структура и градијенти електричних поља интерметалних једињења HfV2 и ZrV2 - чистих, допираних танталом и кадмијумом и њихових хидрида

Radaković, Jana

(Универзитет у Београду, Факултет за физичку хемију, 2013)

TY  - BOOK
AU  - Radaković, Jana
PY  - 2013
UR  - http://eteze.bg.ac.rs/application/showtheses?thesesId=946
UR  - https://fedorabg.bg.ac.rs/fedora/get/o:7501/bdef:Content/download
UR  - http://vbs.rs/scripts/cobiss?command=DISPLAY&base=70036&RID=44849679
UR  - http://nardus.mpn.gov.rs/123456789/3023
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/7263
AB  - Основу истраживања ове докторске дисертације чине компјутерскипрорачуни базирани на теорији функционала густине, односно методилинеаризованих проширених равних таласа са комплентим потенцијалом. Ово јерелативно нова теоријска метода имплементирана у програмском пакету Wien2k,којим су рађени сви прорачуни.Истраживања су конципирана тако да се докторска дисертација састоји издва сегмента. У првом делу испитивана је локална структура, електронскеособине и градијенти електричних поља интерметалних једињења HfV2 и ZrV2,без и са убаченим допантима танталом и кадмијумом. Проучаване су тритемпературске модификације HfV2 (кубна, тетрагонална и орторомбична), и једнаZrV2 (кубна), а након анализе чистих једињења испитивана је променаелектронских особина која се јавила након имплантације допаната. Израчунатиградијенти електричних поља и параметри асиметрије упоређивани су саодговарајућим експерименталним вредностима, добијеним методом временскиразложених пертурбованих угаоних корелација гама зрачења, чиме је утврђенокоје атомске позиције заузимају убачени допанти. На основу добијених резултатанепобитно су утврђене просторна група и атомске позиције хафнијума иванадијума у нискотемпературској орторомбичној модификацији HfV2, које сураније биле спорне услед постојања противречних резул тата у литератури.Такође, потврђено је да ненулти градијент електричног поља измерен на позицијитантала у кубној решеци HfV2 потиче због његове измештености из равнотежногположаја.Други део докторске дисертације односи се на испитивање променеелектронске структуре кубне Лавес фазе једињења HfV2, настале због убацивањаводоника на једну од три интерстицијалне позиције у кристалној решеци. На овајначин симулиран је интерстицијални хидрид HfV2Hx у коме је број водоника појединици формуле износио од један до четири. Приказани су резултатиИнститут за нуклеарне науке „Винча“ Факултет за физичку хемијуистраживања ефеката које улазак водоника има на јединичну ћелију, електронскуструктуру кристала и градијенте електричних поља ванадијума којима је водоникокружен. Сврха овог дела истраживања била је утврђивање интерстицијалнепозиције у кристалној решеци коју водоник најлакше заузима и у којојконцентрацији. Добијени резултати су допуњени израчунатим енталпијамаформирања свих хидрида овог једињења, чијим је међусобним поређењеманализирана њихова стабилност.
AB  - This doctoral dissertation consists of density functional theory basedcalculations, conducted with Wien2k computational code, which implements fullpotentiallinearized augmented plane wave plus local orbital method. The dissertation isdivided into two segments. First part addresses the local structure, electronic properties,and electric field gradients of pure and doped intermetallic compounds HfV2 and ZrV2.Three temperature modifications of HfV2 – cubic, tetragonal and orthorhombic – andonly one, cubic, modification of ZrV2 were investigated. After the analysis of electronicstructure and electric field gradients of pure intermetallic compounds, crystal latticeswere doped with impurities tantalum or cadmium. Electric field gradients werecalculated on the atomic site of the inserted probe-atoms, and results were comparedwith the existing experimental data from the time differential perturbed angularcorrelation and nuclear magnetic resonance measurements. This comparison enabled usto determine the lattice site occupied by impurities in every examined structure, exactspace group, and crystallographic positions of hafnium and vanadium in the lowtemperatureorthorhombic modification of HfV2. In addition, we have confirmed thatthe measured, nonzero electric field gradient in the tantalum-doped cubic HfV2 structureoriginates from the displacement of tantalum from its equilibrium position in the cubicenvironment.In the second part of the thesis, first principles calculations of the electronicstructure, formation enthalpies, and electric field gradients in the cubic hydride HfV2Hxare presented. In cubic, C15 Laves phases, hydrogen can occupy three possibleinterstitial positions: 96g, 32e, and 8b. To investigate the change in electronic structurebefore and after hydrogenation, and effects that hydrogen has on the unit cell, electricfield gradients induced by this atom on the surrounding vanadium were calculated, andcompared with the existing nuclear magnetic resonance measurements. By thiscomparison, distribution of hydrogen atoms in the crystal lattice, as well as theoccupation of possible interstitials was studied. By calculating the formation enthalpiesИнститут за нуклеарне науке „Винча“ Факултет за физичку хемијуof every formed hydride, stability changes that occurred during the hydrogen insertionwere investigated. In addition to this, origin of the electric field gradient on vanadium inHfV2 hydrides was determined.
PB  - Универзитет у Београду, Факултет за физичку хемију
T2  - Универзитет у Београду
T1  - Електронска структура и градијенти електричних поља интерметалних једињења HfV2 и ZrV2 - чистих, допираних танталом и кадмијумом и њихових хидрида
T1  - Electronic structure and electric field gradients of HfV2 and ZrV2 intermetallic compounds – pure, doped with tantalum and cadmium, and their hydrides
ER  - 
@phdthesis{
author = "Radaković, Jana",
year = "2013",
url = "http://eteze.bg.ac.rs/application/showtheses?thesesId=946, https://fedorabg.bg.ac.rs/fedora/get/o:7501/bdef:Content/download, http://vbs.rs/scripts/cobiss?command=DISPLAY&base=70036&RID=44849679, http://nardus.mpn.gov.rs/123456789/3023, http://vinar.vin.bg.ac.rs/handle/123456789/7263",
abstract = "Основу истраживања ове докторске дисертације чине компјутерскипрорачуни базирани на теорији функционала густине, односно методилинеаризованих проширених равних таласа са комплентим потенцијалом. Ово јерелативно нова теоријска метода имплементирана у програмском пакету Wien2k,којим су рађени сви прорачуни.Истраживања су конципирана тако да се докторска дисертација састоји издва сегмента. У првом делу испитивана је локална структура, електронскеособине и градијенти електричних поља интерметалних једињења HfV2 и ZrV2,без и са убаченим допантима танталом и кадмијумом. Проучаване су тритемпературске модификације HfV2 (кубна, тетрагонална и орторомбична), и једнаZrV2 (кубна), а након анализе чистих једињења испитивана је променаелектронских особина која се јавила након имплантације допаната. Израчунатиградијенти електричних поља и параметри асиметрије упоређивани су саодговарајућим експерименталним вредностима, добијеним методом временскиразложених пертурбованих угаоних корелација гама зрачења, чиме је утврђенокоје атомске позиције заузимају убачени допанти. На основу добијених резултатанепобитно су утврђене просторна група и атомске позиције хафнијума иванадијума у нискотемпературској орторомбичној модификацији HfV2, које сураније биле спорне услед постојања противречних резул тата у литератури.Такође, потврђено је да ненулти градијент електричног поља измерен на позицијитантала у кубној решеци HfV2 потиче због његове измештености из равнотежногположаја.Други део докторске дисертације односи се на испитивање променеелектронске структуре кубне Лавес фазе једињења HfV2, настале због убацивањаводоника на једну од три интерстицијалне позиције у кристалној решеци. На овајначин симулиран је интерстицијални хидрид HfV2Hx у коме је број водоника појединици формуле износио од један до четири. Приказани су резултатиИнститут за нуклеарне науке „Винча“ Факултет за физичку хемијуистраживања ефеката које улазак водоника има на јединичну ћелију, електронскуструктуру кристала и градијенте електричних поља ванадијума којима је водоникокружен. Сврха овог дела истраживања била је утврђивање интерстицијалнепозиције у кристалној решеци коју водоник најлакше заузима и у којојконцентрацији. Добијени резултати су допуњени израчунатим енталпијамаформирања свих хидрида овог једињења, чијим је међусобним поређењеманализирана њихова стабилност., This doctoral dissertation consists of density functional theory basedcalculations, conducted with Wien2k computational code, which implements fullpotentiallinearized augmented plane wave plus local orbital method. The dissertation isdivided into two segments. First part addresses the local structure, electronic properties,and electric field gradients of pure and doped intermetallic compounds HfV2 and ZrV2.Three temperature modifications of HfV2 – cubic, tetragonal and orthorhombic – andonly one, cubic, modification of ZrV2 were investigated. After the analysis of electronicstructure and electric field gradients of pure intermetallic compounds, crystal latticeswere doped with impurities tantalum or cadmium. Electric field gradients werecalculated on the atomic site of the inserted probe-atoms, and results were comparedwith the existing experimental data from the time differential perturbed angularcorrelation and nuclear magnetic resonance measurements. This comparison enabled usto determine the lattice site occupied by impurities in every examined structure, exactspace group, and crystallographic positions of hafnium and vanadium in the lowtemperatureorthorhombic modification of HfV2. In addition, we have confirmed thatthe measured, nonzero electric field gradient in the tantalum-doped cubic HfV2 structureoriginates from the displacement of tantalum from its equilibrium position in the cubicenvironment.In the second part of the thesis, first principles calculations of the electronicstructure, formation enthalpies, and electric field gradients in the cubic hydride HfV2Hxare presented. In cubic, C15 Laves phases, hydrogen can occupy three possibleinterstitial positions: 96g, 32e, and 8b. To investigate the change in electronic structurebefore and after hydrogenation, and effects that hydrogen has on the unit cell, electricfield gradients induced by this atom on the surrounding vanadium were calculated, andcompared with the existing nuclear magnetic resonance measurements. By thiscomparison, distribution of hydrogen atoms in the crystal lattice, as well as theoccupation of possible interstitials was studied. By calculating the formation enthalpiesИнститут за нуклеарне науке „Винча“ Факултет за физичку хемијуof every formed hydride, stability changes that occurred during the hydrogen insertionwere investigated. In addition to this, origin of the electric field gradient on vanadium inHfV2 hydrides was determined.",
publisher = "Универзитет у Београду, Факултет за физичку хемију",
journal = "Универзитет у Београду",
title = "Електронска структура и градијенти електричних поља интерметалних једињења HfV2 и ZrV2 - чистих, допираних танталом и кадмијумом и њихових хидрида, Electronic structure and electric field gradients of HfV2 and ZrV2 intermetallic compounds – pure, doped with tantalum and cadmium, and their hydrides"
}
Radaković, J. (2013). Electronic structure and electric field gradients of HfV2 and ZrV2 intermetallic compounds – pure, doped with tantalum and cadmium, and their hydrides.
Универзитет у Београду
Универзитет у Београду, Факултет за физичку хемију..
Radaković J. Electronic structure and electric field gradients of HfV2 and ZrV2 intermetallic compounds – pure, doped with tantalum and cadmium, and their hydrides. Универзитет у Београду. 2013;
Radaković Jana, "Electronic structure and electric field gradients of HfV2 and ZrV2 intermetallic compounds – pure, doped with tantalum and cadmium, and their hydrides" Универзитет у Београду (2013)

Structure identification and site preference of Ta and Cd in Ti-Pd alloys: A first-principle study

Belošević-Čavor, Jelena; Koteski, Vasil J.; Radaković, Jana

(2012)

TY  - JOUR
AU  - Belošević-Čavor, Jelena
AU  - Koteski, Vasil J.
AU  - Radaković, Jana
PY  - 2012
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/4872
AB  - By means of a density functional theory approach, we studied the electric field gradients (EFG) in Ta and Cd-doped Ti-Pd intermetallics. Our results confirmed the previous experimental findings that the TiPd2 low-temperature structure is orthorhombic and established that Ta substitutes for Ti in this structure. The temperature increase above 650 K changes the Ta impurity position in the lattice. Similar changes for the Cd doped system were not confirmed, as Cd is most likely to occupy Pd lattice sites in both low and high-temperature phases. In the case of TiPd, our calculations suggested that Ta substitutes for Ti in the low-temperature phase, while Cd probably can substitute on both Ti and Pd crystallographic sites. (C) 2012 Elsevier Ltd. All rights reserved.
T2  - Solid State Communications
T1  - Structure identification and site preference of Ta and Cd in Ti-Pd alloys: A first-principle study
VL  - 152
IS  - 12
SP  - 1072
EP  - 1075
DO  - 10.1016/j.ssc.2012.03.039
ER  - 
@article{
author = "Belošević-Čavor, Jelena and Koteski, Vasil J. and Radaković, Jana",
year = "2012",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/4872",
abstract = "By means of a density functional theory approach, we studied the electric field gradients (EFG) in Ta and Cd-doped Ti-Pd intermetallics. Our results confirmed the previous experimental findings that the TiPd2 low-temperature structure is orthorhombic and established that Ta substitutes for Ti in this structure. The temperature increase above 650 K changes the Ta impurity position in the lattice. Similar changes for the Cd doped system were not confirmed, as Cd is most likely to occupy Pd lattice sites in both low and high-temperature phases. In the case of TiPd, our calculations suggested that Ta substitutes for Ti in the low-temperature phase, while Cd probably can substitute on both Ti and Pd crystallographic sites. (C) 2012 Elsevier Ltd. All rights reserved.",
journal = "Solid State Communications",
title = "Structure identification and site preference of Ta and Cd in Ti-Pd alloys: A first-principle study",
volume = "152",
number = "12",
pages = "1072-1075",
doi = "10.1016/j.ssc.2012.03.039"
}
Belošević-Čavor, J., Koteski, V. J.,& Radaković, J. (2012). Structure identification and site preference of Ta and Cd in Ti-Pd alloys: A first-principle study.
Solid State Communications, 152(12), 1072-1075.
https://doi.org/10.1016/j.ssc.2012.03.039
Belošević-Čavor J, Koteski VJ, Radaković J. Structure identification and site preference of Ta and Cd in Ti-Pd alloys: A first-principle study. Solid State Communications. 2012;152(12):1072-1075
Belošević-Čavor Jelena, Koteski Vasil J., Radaković Jana, "Structure identification and site preference of Ta and Cd in Ti-Pd alloys: A first-principle study" Solid State Communications, 152, no. 12 (2012):1072-1075,
https://doi.org/10.1016/j.ssc.2012.03.039 .
1
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HfNi and its hydrides - First principles calculations

Ćirić, Katarina D.; Koteski, Vasil J.; Stojić, Dragica Lj.; Radaković, Jana; Ivanovski, Valentin N.

(2010)

TY  - JOUR
AU  - Ćirić, Katarina D.
AU  - Koteski, Vasil J.
AU  - Stojić, Dragica Lj.
AU  - Radaković, Jana
AU  - Ivanovski, Valentin N.
PY  - 2010
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/3997
AB  - Hydrogen induced modifications to the structural, electronic and bonding properties of HfNi are investigated by performing first principles calculations. The full-potential linearized augmented plane waves (FP-LAPW) code based on the density functional theory (DFT) was used. The charge transfer and bonding between the constituent atoms is examined by means of the Baders atoms in molecule (AIM) theory. The calculated enthalpies of formation of HfNi, HfNiH and HfNiH(3) are -53.5 kJ/mol atom, -17.3 kJ/molH and -34.6 kJ/molH. They are found to be in a good agreement with the experimental and semi-empirical values. The calculated stability of the hydrides is in agreement with their hydrogen absorption ability. (C) 2010 Professor T. Nejat Veziroglu. Published by Elsevier Ltd. All rights reserved.
T2  - International Journal of Hydrogen Energy
T1  - HfNi and its hydrides - First principles calculations
VL  - 35
IS  - 8
SP  - 3572
EP  - 3577
DO  - 10.1016/j.ijhydene.2010.01.127
ER  - 
@article{
author = "Ćirić, Katarina D. and Koteski, Vasil J. and Stojić, Dragica Lj. and Radaković, Jana and Ivanovski, Valentin N.",
year = "2010",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/3997",
abstract = "Hydrogen induced modifications to the structural, electronic and bonding properties of HfNi are investigated by performing first principles calculations. The full-potential linearized augmented plane waves (FP-LAPW) code based on the density functional theory (DFT) was used. The charge transfer and bonding between the constituent atoms is examined by means of the Baders atoms in molecule (AIM) theory. The calculated enthalpies of formation of HfNi, HfNiH and HfNiH(3) are -53.5 kJ/mol atom, -17.3 kJ/molH and -34.6 kJ/molH. They are found to be in a good agreement with the experimental and semi-empirical values. The calculated stability of the hydrides is in agreement with their hydrogen absorption ability. (C) 2010 Professor T. Nejat Veziroglu. Published by Elsevier Ltd. All rights reserved.",
journal = "International Journal of Hydrogen Energy",
title = "HfNi and its hydrides - First principles calculations",
volume = "35",
number = "8",
pages = "3572-3577",
doi = "10.1016/j.ijhydene.2010.01.127"
}
Ćirić, K. D., Koteski, V. J., Stojić, D. Lj., Radaković, J.,& Ivanovski, V. N. (2010). HfNi and its hydrides - First principles calculations.
International Journal of Hydrogen Energy, 35(8), 3572-3577.
https://doi.org/10.1016/j.ijhydene.2010.01.127
Ćirić KD, Koteski VJ, Stojić DL, Radaković J, Ivanovski VN. HfNi and its hydrides - First principles calculations. International Journal of Hydrogen Energy. 2010;35(8):3572-3577
Ćirić Katarina D., Koteski Vasil J., Stojić Dragica Lj., Radaković Jana, Ivanovski Valentin N., "HfNi and its hydrides - First principles calculations" International Journal of Hydrogen Energy, 35, no. 8 (2010):3572-3577,
https://doi.org/10.1016/j.ijhydene.2010.01.127 .
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First-principles study of the thermodynamic properties and electronic structure of compounds from Hf-Ni phase system

Radaković, Jana; Ćirić, Katarina D.; Belošević-Čavor, Jelena; Koteski, Vasil J.

(2010)

TY  - JOUR
AU  - Radaković, Jana
AU  - Ćirić, Katarina D.
AU  - Belošević-Čavor, Jelena
AU  - Koteski, Vasil J.
PY  - 2010
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/4042
AB  - Ab initio calculations of the structural, electronic and thermodynamic properties of Hf2Ni, HfNi, HfNi2 and HfNi5 are presented. Using all-electron augmented plane waves plus local orbitals (APW+lo) method the relative stability of the selected compounds was determined by calculating their enthalpies of formation and cohesive energies. In addition, their electronic structure and bonding properties were determined. The results are discussed in view of the potential application of these intermetallics as materials for hydrogen storage. (C) 2010 Elsevier B.V. All rights reserved.
T2  - computational Materials Science
T1  - First-principles study of the thermodynamic properties and electronic structure of compounds from Hf-Ni phase system
VL  - 49
IS  - 1
SP  - 55
EP  - 59
DO  - 10.1016/j.commatsci.2010.04.019
ER  - 
@article{
author = "Radaković, Jana and Ćirić, Katarina D. and Belošević-Čavor, Jelena and Koteski, Vasil J.",
year = "2010",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/4042",
abstract = "Ab initio calculations of the structural, electronic and thermodynamic properties of Hf2Ni, HfNi, HfNi2 and HfNi5 are presented. Using all-electron augmented plane waves plus local orbitals (APW+lo) method the relative stability of the selected compounds was determined by calculating their enthalpies of formation and cohesive energies. In addition, their electronic structure and bonding properties were determined. The results are discussed in view of the potential application of these intermetallics as materials for hydrogen storage. (C) 2010 Elsevier B.V. All rights reserved.",
journal = "computational Materials Science",
title = "First-principles study of the thermodynamic properties and electronic structure of compounds from Hf-Ni phase system",
volume = "49",
number = "1",
pages = "55-59",
doi = "10.1016/j.commatsci.2010.04.019"
}
Radaković, J., Ćirić, K. D., Belošević-Čavor, J.,& Koteski, V. J. (2010). First-principles study of the thermodynamic properties and electronic structure of compounds from Hf-Ni phase system.
computational Materials Science, 49(1), 55-59.
https://doi.org/10.1016/j.commatsci.2010.04.019
Radaković J, Ćirić KD, Belošević-Čavor J, Koteski VJ. First-principles study of the thermodynamic properties and electronic structure of compounds from Hf-Ni phase system. computational Materials Science. 2010;49(1):55-59
Radaković Jana, Ćirić Katarina D., Belošević-Čavor Jelena, Koteski Vasil J., "First-principles study of the thermodynamic properties and electronic structure of compounds from Hf-Ni phase system" computational Materials Science, 49, no. 1 (2010):55-59,
https://doi.org/10.1016/j.commatsci.2010.04.019 .
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Hydridic, thermodynamic and kinetic properties of Hf2Ni intermetallic phase

Stojić, Dragica Lj.; Kumrić, Sandra V.; Belošević-Čavor, Jelena; Radaković, Jana; Cekić, Božidar Đ.; Mentus, Slavko V.

(2009)

TY  - JOUR
AU  - Stojić, Dragica Lj.
AU  - Kumrić, Sandra V.
AU  - Belošević-Čavor, Jelena
AU  - Radaković, Jana
AU  - Cekić, Božidar Đ.
AU  - Mentus, Slavko V.
PY  - 2009
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/3719
AB  - The intermetallic compound (HfNi)-Ni-2 was the subject of investigations by several methods. The relative stability was checked by calculating its enthalpy and cohesive properties, using the augmented plane wave plus local orbitals (APW + lo) method of ab initio calculations. The kinetics of hydrogen absorption in this compound was investigated in the temperature range from 573 to 823 K, under the constant hydrogen pressure of 1 bar. The obtained rate constants, k (s(-1)), and hydriding capacities (H/M) are as follows: 0.00038 (0.69), 0.00131 (0.95), 0.00246 (1.13) and 0.0042 (0.92) for temperatures 573, 673, 723 and 823 K, respectively. The changes in crystal structure and morphology caused by multiple hydriding/dehydriding cycles were followed by XRD and SEM. (C) 2009 International Association for Hydrogen Energy. Published by Elsevier Ltd. All rights reserved.
T2  - International Journal of Hydrogen Energy
T1  - Hydridic, thermodynamic and kinetic properties of Hf2Ni intermetallic phase
VL  - 34
IS  - 9
SP  - 3764
EP  - 3770
DO  - 10.1016/j.ijhydene.2009.02.055
ER  - 
@article{
author = "Stojić, Dragica Lj. and Kumrić, Sandra V. and Belošević-Čavor, Jelena and Radaković, Jana and Cekić, Božidar Đ. and Mentus, Slavko V.",
year = "2009",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/3719",
abstract = "The intermetallic compound (HfNi)-Ni-2 was the subject of investigations by several methods. The relative stability was checked by calculating its enthalpy and cohesive properties, using the augmented plane wave plus local orbitals (APW + lo) method of ab initio calculations. The kinetics of hydrogen absorption in this compound was investigated in the temperature range from 573 to 823 K, under the constant hydrogen pressure of 1 bar. The obtained rate constants, k (s(-1)), and hydriding capacities (H/M) are as follows: 0.00038 (0.69), 0.00131 (0.95), 0.00246 (1.13) and 0.0042 (0.92) for temperatures 573, 673, 723 and 823 K, respectively. The changes in crystal structure and morphology caused by multiple hydriding/dehydriding cycles were followed by XRD and SEM. (C) 2009 International Association for Hydrogen Energy. Published by Elsevier Ltd. All rights reserved.",
journal = "International Journal of Hydrogen Energy",
title = "Hydridic, thermodynamic and kinetic properties of Hf2Ni intermetallic phase",
volume = "34",
number = "9",
pages = "3764-3770",
doi = "10.1016/j.ijhydene.2009.02.055"
}
Stojić, D. Lj., Kumrić, S. V., Belošević-Čavor, J., Radaković, J., Cekić, B. Đ.,& Mentus, S. V. (2009). Hydridic, thermodynamic and kinetic properties of Hf2Ni intermetallic phase.
International Journal of Hydrogen Energy, 34(9), 3764-3770.
https://doi.org/10.1016/j.ijhydene.2009.02.055
Stojić DL, Kumrić SV, Belošević-Čavor J, Radaković J, Cekić BĐ, Mentus SV. Hydridic, thermodynamic and kinetic properties of Hf2Ni intermetallic phase. International Journal of Hydrogen Energy. 2009;34(9):3764-3770
Stojić Dragica Lj., Kumrić Sandra V., Belošević-Čavor Jelena, Radaković Jana, Cekić Božidar Đ., Mentus Slavko V., "Hydridic, thermodynamic and kinetic properties of Hf2Ni intermetallic phase" International Journal of Hydrogen Energy, 34, no. 9 (2009):3764-3770,
https://doi.org/10.1016/j.ijhydene.2009.02.055 .
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Ab initio study of hyperfine interaction parameters in C14 Hf and Zr Laves-phase compounds

Belošević-Čavor, Jelena; Koteski, Vasil J.; Radaković, Jana; Cekić, Božidar Đ.

(2009)

TY  - JOUR
AU  - Belošević-Čavor, Jelena
AU  - Koteski, Vasil J.
AU  - Radaković, Jana
AU  - Cekić, Božidar Đ.
PY  - 2009
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/3712
AB  - Using ab initio density-functional theory approach the electric field gradients (EFGs) and hyperfine magnetic fields (HMFs) for the isostructural C14 Laves-phase compounds HfCr(2), HfFe(2), HfMn(2), ZrCr(2), and ZrMn(2) are calculated and compared with the available experimental data from time differential perturbed angular-correlation (TDPAC) spectroscopy. In addition, supercell calculations of the hyperfine interaction parameters at the nucleus of the substitutional Ta impurity are used to elucidate the role played by the Ta probe in the TDPAC measurements of Hf and Zr C14 Laves phases and solve the controversy related to the origin of the HMF in the C14 HfFe(2) compound.
T2  - Physical Review B: Condensed Matter and Materials Physics
T1  - Ab initio study of hyperfine interaction parameters in C14 Hf and Zr Laves-phase compounds
VL  - 79
IS  - 17
DO  - 10.1103/PhysRevB.79.172407
ER  - 
@article{
author = "Belošević-Čavor, Jelena and Koteski, Vasil J. and Radaković, Jana and Cekić, Božidar Đ.",
year = "2009",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/3712",
abstract = "Using ab initio density-functional theory approach the electric field gradients (EFGs) and hyperfine magnetic fields (HMFs) for the isostructural C14 Laves-phase compounds HfCr(2), HfFe(2), HfMn(2), ZrCr(2), and ZrMn(2) are calculated and compared with the available experimental data from time differential perturbed angular-correlation (TDPAC) spectroscopy. In addition, supercell calculations of the hyperfine interaction parameters at the nucleus of the substitutional Ta impurity are used to elucidate the role played by the Ta probe in the TDPAC measurements of Hf and Zr C14 Laves phases and solve the controversy related to the origin of the HMF in the C14 HfFe(2) compound.",
journal = "Physical Review B: Condensed Matter and Materials Physics",
title = "Ab initio study of hyperfine interaction parameters in C14 Hf and Zr Laves-phase compounds",
volume = "79",
number = "17",
doi = "10.1103/PhysRevB.79.172407"
}
Belošević-Čavor, J., Koteski, V. J., Radaković, J.,& Cekić, B. Đ. (2009). Ab initio study of hyperfine interaction parameters in C14 Hf and Zr Laves-phase compounds.
Physical Review B: Condensed Matter and Materials Physics, 79(17).
https://doi.org/10.1103/PhysRevB.79.172407
Belošević-Čavor J, Koteski VJ, Radaković J, Cekić BĐ. Ab initio study of hyperfine interaction parameters in C14 Hf and Zr Laves-phase compounds. Physical Review B: Condensed Matter and Materials Physics. 2009;79(17)
Belošević-Čavor Jelena, Koteski Vasil J., Radaković Jana, Cekić Božidar Đ., "Ab initio study of hyperfine interaction parameters in C14 Hf and Zr Laves-phase compounds" Physical Review B: Condensed Matter and Materials Physics, 79, no. 17 (2009),
https://doi.org/10.1103/PhysRevB.79.172407 .
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