Batalović, Katarina

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Authority KeyName Variants
orcid::0000-0003-2027-5733
  • Batalović, Katarina (17)
  • Ćirić, Katarina D. (5)
Projects

Author's Bibliography

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/123456789/9087
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 V. and Mitrić, Miodrag and Umićević, Ana and Radaković, Jana and Batalović, Katarina",
year = "2021",
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. in 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. in International Journal of Hydrogen Energy. 2021;46(24):13070-13081.
doi:10.1016/j.ijhydene.2021.01.086 .
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" in 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",
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. in 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. in International Journal of Hydrogen Energy. 2021;46(24):13070-13081.
doi:10.1016/j.ijhydene.2021.01.086 .
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" in 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/123456789/8161
AB  - This review deals with the destabilization methods for improvement of storage properties of metal hydrides. Both theoretical and experimental approaches were used to point out the influence of various types of defects on structure and stability of hydrides. As a case study, Mg, and Ni based hydrides has been investigated. Theoretical studies, mainly carried out within various implementations of DFT, are a powerful tool to study mostly MgH 2 based materials. By providing an insight on metal-hydrogen bonding that governs both thermodynamics and hydrogen kinetics, they allow us to describe phenomena to which experimental methods have a limited access or do not have it at all: to follow the hydrogen sorption reaction on a specific metal surface and hydrogen induced phase transformations, to describe structure of phase boundaries or to explain the impact of defects or various additives on MgH 2 stability and hydrogen sorption kinetics. In several cases theoretical calculations reveal themselves as being able to predict new properties of materials, including the ways to modify Mg or MgH 2 that would lead to better characteristics in terms of hydrogen storage. The influence of ion irradiation and mechanical milling with and without additives has been discussed. Ion irradiation is the way to introduce a well-defined concentration of defects (Frankel pairs) at the surface and sub-surface layers of a material. Defects at the surface play the main role in sorption reaction since they enhance the dissociation of hydrogen. On the other hand, ball-milling introduce defects through the entire sample volume, refine the structure and thus decrease the path for hydrogen diffusion. Two Severe Plastic Deformation techniques were used to better understand the hydrogenation/dehydrogenation kinetics of Mg- and Mg 2 Ni-based alloys: Equal-Angular-Channel-Pressing and Fast-Forging. Successive ECAP passes leads to refinement of the microstructure of AZ31 ingots and to instalment therein of high densities of defects. Depending on mode, number and temperature of ECAP passes, the H-sorption kinetics have been improved satisfactorily without any additive for mass H-storage applications considering the relative speed of the shaping procedure. A qualitative understanding of the kinetic advanced principles has been built. Fast-Forging was used for a “quasi-instantaneous” synthesis of Mg/Mg 2 Ni-based composites. Hydrogenation of the as-received almost bi-phased materials remains rather slow as generally observed elsewhere, whatever are multiple and different techniques used to deliver the composite alloys. However, our preliminary results suggest that a synergic hydrogenation / dehydrogenation process should assist hydrogen transfers from Mg/Mg 2 Ni on one side to MgH 2 /Mg 2 NiH 4 on the other side via the rather stable a-Mg 2 NiH 0.3 , acting as in-situ catalyser. © 2019 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
T2  - ChemPhysChem
T1  - Influence of Defects on the Stability and Hydrogen‐Sorption Behavior of Mg‐Based Hydrides
VL  - 20
IS  - 10
SP  - 1216
EP  - 1247
DO  - 10.1002/cphc.201801125
ER  - 
@article{
author = "Grbović-Novaković, Jasmina and Novaković, Nikola and Kurko, Sandra V. and Milošević Govedarović, Sanja S. and Pantić, Tijana and Paskaš Mamula, Bojana and Batalović, Katarina and Radaković, Jana and Rmuš, Jelena and Shelyapina, Marina and Skryabina, Nataliya and de Rango, Patricia and Fruchart, Daniel",
year = "2019",
abstract = "This review deals with the destabilization methods for improvement of storage properties of metal hydrides. Both theoretical and experimental approaches were used to point out the influence of various types of defects on structure and stability of hydrides. As a case study, Mg, and Ni based hydrides has been investigated. Theoretical studies, mainly carried out within various implementations of DFT, are a powerful tool to study mostly MgH 2 based materials. By providing an insight on metal-hydrogen bonding that governs both thermodynamics and hydrogen kinetics, they allow us to describe phenomena to which experimental methods have a limited access or do not have it at all: to follow the hydrogen sorption reaction on a specific metal surface and hydrogen induced phase transformations, to describe structure of phase boundaries or to explain the impact of defects or various additives on MgH 2 stability and hydrogen sorption kinetics. In several cases theoretical calculations reveal themselves as being able to predict new properties of materials, including the ways to modify Mg or MgH 2 that would lead to better characteristics in terms of hydrogen storage. The influence of ion irradiation and mechanical milling with and without additives has been discussed. Ion irradiation is the way to introduce a well-defined concentration of defects (Frankel pairs) at the surface and sub-surface layers of a material. Defects at the surface play the main role in sorption reaction since they enhance the dissociation of hydrogen. On the other hand, ball-milling introduce defects through the entire sample volume, refine the structure and thus decrease the path for hydrogen diffusion. Two Severe Plastic Deformation techniques were used to better understand the hydrogenation/dehydrogenation kinetics of Mg- and Mg 2 Ni-based alloys: Equal-Angular-Channel-Pressing and Fast-Forging. Successive ECAP passes leads to refinement of the microstructure of AZ31 ingots and to instalment therein of high densities of defects. Depending on mode, number and temperature of ECAP passes, the H-sorption kinetics have been improved satisfactorily without any additive for mass H-storage applications considering the relative speed of the shaping procedure. A qualitative understanding of the kinetic advanced principles has been built. Fast-Forging was used for a “quasi-instantaneous” synthesis of Mg/Mg 2 Ni-based composites. Hydrogenation of the as-received almost bi-phased materials remains rather slow as generally observed elsewhere, whatever are multiple and different techniques used to deliver the composite alloys. However, our preliminary results suggest that a synergic hydrogenation / dehydrogenation process should assist hydrogen transfers from Mg/Mg 2 Ni on one side to MgH 2 /Mg 2 NiH 4 on the other side via the rather stable a-Mg 2 NiH 0.3 , acting as in-situ catalyser. © 2019 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim",
journal = "ChemPhysChem",
title = "Influence of Defects on the Stability and Hydrogen‐Sorption Behavior of Mg‐Based Hydrides",
volume = "20",
number = "10",
pages = "1216-1247",
doi = "10.1002/cphc.201801125"
}
Grbović-Novaković, J., Novaković, N., Kurko, S. V., Milošević Govedarović, S. S., Pantić, T., Paskaš Mamula, B., Batalović, K., Radaković, J., Rmuš, J., Shelyapina, M., Skryabina, N., de Rango, P.,& Fruchart, D.. (2019). Influence of Defects on the Stability and Hydrogen‐Sorption Behavior of Mg‐Based Hydrides. in ChemPhysChem, 20(10), 1216-1247.
https://doi.org/10.1002/cphc.201801125
Grbović-Novaković J, Novaković N, Kurko SV, Milošević Govedarović SS, Pantić T, Paskaš Mamula B, Batalović K, Radaković J, Rmuš J, Shelyapina M, Skryabina N, de Rango P, Fruchart D. Influence of Defects on the Stability and Hydrogen‐Sorption Behavior of Mg‐Based Hydrides. in ChemPhysChem. 2019;20(10):1216-1247.
doi:10.1002/cphc.201801125 .
Grbović-Novaković, Jasmina, Novaković, Nikola, Kurko, Sandra V., Milošević Govedarović, Sanja S., Pantić, Tijana, Paskaš Mamula, Bojana, Batalović, Katarina, Radaković, Jana, Rmuš, Jelena, Shelyapina, Marina, Skryabina, Nataliya, de Rango, Patricia, Fruchart, Daniel, "Influence of Defects on the Stability and Hydrogen‐Sorption Behavior of Mg‐Based Hydrides" in ChemPhysChem, 20, no. 10 (2019):1216-1247,
https://doi.org/10.1002/cphc.201801125 . .
1
6
6
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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/123456789/8169
AB  - This review deals with the destabilization methods for improvement of storage properties of metal hydrides. Both theoretical and experimental approaches were used to point out the influence of various types of defects on structure and stability of hydrides. As a case study, Mg, and Ni based hydrides has been investigated. Theoretical studies, mainly carried out within various implementations of DFT, are a powerful tool to study mostly MgH 2 based materials. By providing an insight on metal-hydrogen bonding that governs both thermodynamics and hydrogen kinetics, they allow us to describe phenomena to which experimental methods have a limited access or do not have it at all: to follow the hydrogen sorption reaction on a specific metal surface and hydrogen induced phase transformations, to describe structure of phase boundaries or to explain the impact of defects or various additives on MgH 2 stability and hydrogen sorption kinetics. In several cases theoretical calculations reveal themselves as being able to predict new properties of materials, including the ways to modify Mg or MgH 2 that would lead to better characteristics in terms of hydrogen storage. The influence of ion irradiation and mechanical milling with and without additives has been discussed. Ion irradiation is the way to introduce a well-defined concentration of defects (Frankel pairs) at the surface and sub-surface layers of a material. Defects at the surface play the main role in sorption reaction since they enhance the dissociation of hydrogen. On the other hand, ball-milling introduce defects through the entire sample volume, refine the structure and thus decrease the path for hydrogen diffusion. Two Severe Plastic Deformation techniques were used to better understand the hydrogenation/dehydrogenation kinetics of Mg- and Mg 2 Ni-based alloys: Equal-Angular-Channel-Pressing and Fast-Forging. Successive ECAP passes leads to refinement of the microstructure of AZ31 ingots and to instalment therein of high densities of defects. Depending on mode, number and temperature of ECAP passes, the H-sorption kinetics have been improved satisfactorily without any additive for mass H-storage applications considering the relative speed of the shaping procedure. A qualitative understanding of the kinetic advanced principles has been built. Fast-Forging was used for a “quasi-instantaneous” synthesis of Mg/Mg 2 Ni-based composites. Hydrogenation of the as-received almost bi-phased materials remains rather slow as generally observed elsewhere, whatever are multiple and different techniques used to deliver the composite alloys. However, our preliminary results suggest that a synergic hydrogenation / dehydrogenation process should assist hydrogen transfers from Mg/Mg 2 Ni on one side to MgH 2 /Mg 2 NiH 4 on the other side via the rather stable a-Mg 2 NiH 0.3 , acting as in-situ catalyser. © 2019 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
T2  - ChemPhysChem
T1  - Influence of Defects on the Stability and Hydrogen‐Sorption Behavior of Mg‐Based Hydrides
VL  - 20
IS  - 10
SP  - 1216
EP  - 1247
DO  - 10.1002/cphc.201801125
ER  - 
@article{
author = "Grbović-Novaković, Jasmina and Novaković, Nikola and Kurko, Sandra V. and Milošević Govedarović, Sanja S. and Pantić, Tijana and Paskaš Mamula, Bojana and Batalović, Katarina and Radaković, Jana and Rmuš, Jelena and Shelyapina, Marina and Skryabina, Nataliya and de Rango, Patricia and Fruchart, Daniel",
year = "2019",
abstract = "This review deals with the destabilization methods for improvement of storage properties of metal hydrides. Both theoretical and experimental approaches were used to point out the influence of various types of defects on structure and stability of hydrides. As a case study, Mg, and Ni based hydrides has been investigated. Theoretical studies, mainly carried out within various implementations of DFT, are a powerful tool to study mostly MgH 2 based materials. By providing an insight on metal-hydrogen bonding that governs both thermodynamics and hydrogen kinetics, they allow us to describe phenomena to which experimental methods have a limited access or do not have it at all: to follow the hydrogen sorption reaction on a specific metal surface and hydrogen induced phase transformations, to describe structure of phase boundaries or to explain the impact of defects or various additives on MgH 2 stability and hydrogen sorption kinetics. In several cases theoretical calculations reveal themselves as being able to predict new properties of materials, including the ways to modify Mg or MgH 2 that would lead to better characteristics in terms of hydrogen storage. The influence of ion irradiation and mechanical milling with and without additives has been discussed. Ion irradiation is the way to introduce a well-defined concentration of defects (Frankel pairs) at the surface and sub-surface layers of a material. Defects at the surface play the main role in sorption reaction since they enhance the dissociation of hydrogen. On the other hand, ball-milling introduce defects through the entire sample volume, refine the structure and thus decrease the path for hydrogen diffusion. Two Severe Plastic Deformation techniques were used to better understand the hydrogenation/dehydrogenation kinetics of Mg- and Mg 2 Ni-based alloys: Equal-Angular-Channel-Pressing and Fast-Forging. Successive ECAP passes leads to refinement of the microstructure of AZ31 ingots and to instalment therein of high densities of defects. Depending on mode, number and temperature of ECAP passes, the H-sorption kinetics have been improved satisfactorily without any additive for mass H-storage applications considering the relative speed of the shaping procedure. A qualitative understanding of the kinetic advanced principles has been built. Fast-Forging was used for a “quasi-instantaneous” synthesis of Mg/Mg 2 Ni-based composites. Hydrogenation of the as-received almost bi-phased materials remains rather slow as generally observed elsewhere, whatever are multiple and different techniques used to deliver the composite alloys. However, our preliminary results suggest that a synergic hydrogenation / dehydrogenation process should assist hydrogen transfers from Mg/Mg 2 Ni on one side to MgH 2 /Mg 2 NiH 4 on the other side via the rather stable a-Mg 2 NiH 0.3 , acting as in-situ catalyser. © 2019 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim",
journal = "ChemPhysChem",
title = "Influence of Defects on the Stability and Hydrogen‐Sorption Behavior of Mg‐Based Hydrides",
volume = "20",
number = "10",
pages = "1216-1247",
doi = "10.1002/cphc.201801125"
}
Grbović-Novaković, J., Novaković, N., Kurko, S. V., Milošević Govedarović, S. S., Pantić, T., Paskaš Mamula, B., Batalović, K., Radaković, J., Rmuš, J., Shelyapina, M., Skryabina, N., de Rango, P.,& Fruchart, D.. (2019). Influence of Defects on the Stability and Hydrogen‐Sorption Behavior of Mg‐Based Hydrides. in ChemPhysChem, 20(10), 1216-1247.
https://doi.org/10.1002/cphc.201801125
Grbović-Novaković J, Novaković N, Kurko SV, Milošević Govedarović SS, Pantić T, Paskaš Mamula B, Batalović K, Radaković J, Rmuš J, Shelyapina M, Skryabina N, de Rango P, Fruchart D. Influence of Defects on the Stability and Hydrogen‐Sorption Behavior of Mg‐Based Hydrides. in ChemPhysChem. 2019;20(10):1216-1247.
doi:10.1002/cphc.201801125 .
Grbović-Novaković, Jasmina, Novaković, Nikola, Kurko, Sandra V., Milošević Govedarović, Sanja S., Pantić, Tijana, Paskaš Mamula, Bojana, Batalović, Katarina, Radaković, Jana, Rmuš, Jelena, Shelyapina, Marina, Skryabina, Nataliya, de Rango, Patricia, Fruchart, Daniel, "Influence of Defects on the Stability and Hydrogen‐Sorption Behavior of Mg‐Based Hydrides" in ChemPhysChem, 20, no. 10 (2019):1216-1247,
https://doi.org/10.1002/cphc.201801125 . .
1
6
6
6

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

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",
abstract = "Nitrogen-doped TiO2 (N-TiO2) is considered as one of the most promising materials for various photocatalytic applications, while noble metals Pd and Pt are known as good catalysts for hydrogen evolution. This work focuses on the determination of structural and electronic modifications of N-TiO2, achieved by noble metal deposition at the surface, as a starting indicator for potential applications. We focus on the properties of easily synthesized nanocrystalline nitrogen-doped anatase TiO2, modified by depositing small amounts of Pd (0.05 wt%) and Pt (0.10 wt%), aiming to demonstrate efficient enhancement of optical properties. The chemical states of dopants are studied in detail, using X-ray photoemission spectroscopy, to address the potential of N-TiO2 to act as a support for metallic nanoparticles. DFT calculations are used to resolve substitutional from interstitial nitrogen doping of anatase TiO2, as well as to study the combined effect of nitrogen doping and oxygen vacancy formation. Based on the binding energies calculated using Slaters transition state theory, dominant contribution to the N 1s binding energy at 399.8 eV is ascribed to interstitially doped nitrogen in anatase TiO2. Given that both structure and photocatalytic properties depend greatly on the synthesis procedure, this work contributes further to establishing correlation between the structure and optical properties of the noble metal modified N-TiO2 system.",
journal = "Physical Chemistry Chemical Physics",
title = "Modification of N-doped TiO2 photocatalysts using noble metals (Pt, Pd) - a combined XPS and DFT study",
volume = "19",
number = "10",
pages = "7062-7071",
doi = "10.1039/c7cp00188f"
}
Batalović, K., Bundaleski, N., Radaković, J., Abazović, N., Mitrić, M., Silva, R. A., Savić, M., Belošević-Čavor, J., Rakočević, Z. Lj.,& Rangel, C. M.. (2017). Modification of N-doped TiO2 photocatalysts using noble metals (Pt, Pd) - a combined XPS and DFT study. in Physical Chemistry Chemical Physics, 19(10), 7062-7071.
https://doi.org/10.1039/c7cp00188f
Batalović K, Bundaleski N, Radaković J, Abazović N, Mitrić M, Silva RA, Savić M, Belošević-Čavor J, Rakočević ZL, Rangel CM. Modification of N-doped TiO2 photocatalysts using noble metals (Pt, Pd) - a combined XPS and DFT study. in Physical Chemistry Chemical Physics. 2017;19(10):7062-7071.
doi:10.1039/c7cp00188f .
Batalović, Katarina, Bundaleski, Nenad, Radaković, Jana, Abazović, Nadica, Mitrić, Miodrag, Silva, R. A., Savić, Milijana, Belošević-Čavor, Jelena, Rakočević, Zlatko Lj., Rangel, C. M., "Modification of N-doped TiO2 photocatalysts using noble metals (Pt, Pd) - a combined XPS and DFT study" in Physical Chemistry Chemical Physics, 19, no. 10 (2017):7062-7071,
https://doi.org/10.1039/c7cp00188f . .
1
34
28
31

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",
abstract = "Bismuth ferrite (BiFeO3) is one of the most studied multiferroic system with a large number of published articles. This is mainly because BiFeO3 material possesses both ferromagnetic and ferroelectric properties observed at room temperature, which opens great possibility for industrial and technological applications. Well crystallized single-crystal BiFeO3 nanopowder has been successfully synthesized with the hydrothermal method. The phase composition of the synthesized samples was determined by the x-ray diffraction (XRD) analysis, and the results showed that synthesized material crystallizes in the space group R3c as alpha-BiFeO3 phase, which was confirmed by the previous experiments. In addition, a structure prediction has been performed and 11 additional BiFeO3 modifications have been proposed. In the next phase, an ab initio optimization of predicted structures has been performed and the structure of the gamma-form has been elucidated. Furthermore, electronic and magnetic properties of BiFeO3 were investigated using combination of experimental and theoretical methods. Spectroscopic Ellipsometry has been used to study electronic properties of BiFeO3, while magnetic behavior of synthesized material was investigated by SQUID. Finally, theoretical studies were performed using a full potential linearized augmented plane-waves plus local orbital (FP(L)APW+lo) method, based on density functional theory (DFT).",
journal = "Ceramics International",
title = "BiFeO3 perovskites: A multidisciplinary approach to multiferroics",
volume = "43",
number = "1",
pages = "1256-1264",
doi = "10.1016/j.ceramint.2016.10.074"
}
Čebela, M., Zagorac, D., Batalović, K., Radaković, J., Stojadinovic, B., Spasojević, V.,& Hercigonja, R. V.. (2017). BiFeO3 perovskites: A multidisciplinary approach to multiferroics. in Ceramics International, 43(1), 1256-1264.
https://doi.org/10.1016/j.ceramint.2016.10.074
Čebela M, Zagorac D, Batalović K, Radaković J, Stojadinovic B, Spasojević V, Hercigonja RV. BiFeO3 perovskites: A multidisciplinary approach to multiferroics. in Ceramics International. 2017;43(1):1256-1264.
doi:10.1016/j.ceramint.2016.10.074 .
Čebela, Maria, Zagorac, Dejan, Batalović, Katarina, Radaković, Jana, Stojadinovic, Bojan, Spasojević, Vojislav, Hercigonja, Radmila V., "BiFeO3 perovskites: A multidisciplinary approach to multiferroics" in Ceramics International, 43, no. 1 (2017):1256-1264,
https://doi.org/10.1016/j.ceramint.2016.10.074 . .
43
36
43

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",
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. in 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. in Computational Materials Science. 2017;134:100-108.
doi:10.1016/j.commatsci.2017.03.034 .
Savić, Milijana, Radaković, Jana, Batalović, Katarina, "Study on electronic properties of alpha-, beta- and gamma-AlH3 - The theoretical approach" in Computational Materials Science, 134 (2017):100-108,
https://doi.org/10.1016/j.commatsci.2017.03.034 . .
3
3
3

Effect of PEO molecular weight on sunlight induced photocatalytic activity of ZnO/PEO composites

Marković, Smilja ; Rajić, Vladimir; Stanković, Ana; Veselinović, Ljiljana; Belošević-Čavor, Jelena; Batalović, Katarina; Abazović, Nadica; Škapin, Srečo Davor; Uskoković, Dragan

(Elsevier, 2016)

TY  - JOUR
AU  - Marković, Smilja 
AU  - Rajić, Vladimir
AU  - Stanković, Ana
AU  - Veselinović, Ljiljana
AU  - Belošević-Čavor, Jelena
AU  - Batalović, Katarina
AU  - Abazović, Nadica
AU  - Škapin, Srečo Davor
AU  - Uskoković, Dragan
PY  - 2016
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/963
AB  - ZnO spheroidal nanoparticles, synthesized by microwave processing, were used for preparation of composites with polyethylene oxide (PEO). The phase purity and crystal structure of the composites were investigated by X-ray diffraction (XRD) and Raman spectroscopy. The composites particles morphology and size distributions were studied by FE-SEM and laser diffraction particle size analyzer, respectively. The optical properties were studied using UV Vis diffuse reflectance and photoluminescence spectroscopy. It is found that in the wavelength range 550-800 nm, ZnO and ZnO/PEO composites absorb about 50% of the incident light intensity. Also red-shift of band gap energy (0.12-0.15 eV) compared to bulk ZnO was determined. The effect of PEO molecular weights, 200,000, 600,000 and 900,000 g/mol, on photocatalytic activity of ZnO/PEO composites were examined via de-colorization of methylene blue (MB) under direct sunlight irradiation. A large efficiency of MB de-colorization was found after 6 h of irradiation. The enhanced photocatalytic activity of ZnO/PEO composites is attributed to the: (1) lattice defects introduced in ZnO crystal structure by rapid microwave processing, and (2) presence of PEO as a source of oxygen interstitials. In order to confirm and further clarify the experimental results ab initio calculations based on density functional theory (DFT) were performed. (C) 2016 Elsevier Ltd. All rights reserved.
PB  - Elsevier
T2  - Solar Energy
T1  - Effect of PEO molecular weight on sunlight induced photocatalytic activity of ZnO/PEO composites
VL  - 127
SP  - 124
EP  - 135
DO  - 10.1016/j.solener.2016.01.026
ER  - 
@article{
author = "Marković, Smilja  and Rajić, Vladimir and Stanković, Ana and Veselinović, Ljiljana and Belošević-Čavor, Jelena and Batalović, Katarina and Abazović, Nadica and Škapin, Srečo Davor and Uskoković, Dragan",
year = "2016",
abstract = "ZnO spheroidal nanoparticles, synthesized by microwave processing, were used for preparation of composites with polyethylene oxide (PEO). The phase purity and crystal structure of the composites were investigated by X-ray diffraction (XRD) and Raman spectroscopy. The composites particles morphology and size distributions were studied by FE-SEM and laser diffraction particle size analyzer, respectively. The optical properties were studied using UV Vis diffuse reflectance and photoluminescence spectroscopy. It is found that in the wavelength range 550-800 nm, ZnO and ZnO/PEO composites absorb about 50% of the incident light intensity. Also red-shift of band gap energy (0.12-0.15 eV) compared to bulk ZnO was determined. The effect of PEO molecular weights, 200,000, 600,000 and 900,000 g/mol, on photocatalytic activity of ZnO/PEO composites were examined via de-colorization of methylene blue (MB) under direct sunlight irradiation. A large efficiency of MB de-colorization was found after 6 h of irradiation. The enhanced photocatalytic activity of ZnO/PEO composites is attributed to the: (1) lattice defects introduced in ZnO crystal structure by rapid microwave processing, and (2) presence of PEO as a source of oxygen interstitials. In order to confirm and further clarify the experimental results ab initio calculations based on density functional theory (DFT) were performed. (C) 2016 Elsevier Ltd. All rights reserved.",
publisher = "Elsevier",
journal = "Solar Energy",
title = "Effect of PEO molecular weight on sunlight induced photocatalytic activity of ZnO/PEO composites",
volume = "127",
pages = "124-135",
doi = "10.1016/j.solener.2016.01.026"
}
Marković, S., Rajić, V., Stanković, A., Veselinović, L., Belošević-Čavor, J., Batalović, K., Abazović, N., Škapin, S. D.,& Uskoković, D.. (2016). Effect of PEO molecular weight on sunlight induced photocatalytic activity of ZnO/PEO composites. in Solar Energy
Elsevier., 127, 124-135.
https://doi.org/10.1016/j.solener.2016.01.026
Marković S, Rajić V, Stanković A, Veselinović L, Belošević-Čavor J, Batalović K, Abazović N, Škapin SD, Uskoković D. Effect of PEO molecular weight on sunlight induced photocatalytic activity of ZnO/PEO composites. in Solar Energy. 2016;127:124-135.
doi:10.1016/j.solener.2016.01.026 .
Marković, Smilja , Rajić, Vladimir, Stanković, Ana, Veselinović, Ljiljana, Belošević-Čavor, Jelena, Batalović, Katarina, Abazović, Nadica, Škapin, Srečo Davor, Uskoković, Dragan, "Effect of PEO molecular weight on sunlight induced photocatalytic activity of ZnO/PEO composites" in Solar Energy, 127 (2016):124-135,
https://doi.org/10.1016/j.solener.2016.01.026 . .
8
10
10

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",
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. in 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. in International Journal of Hydrogen Energy. 2015;40(38):13029-13038.
doi:10.1016/j.ijhydene.2015.07.142 .
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" in International Journal of Hydrogen Energy, 40, no. 38 (2015):13029-13038,
https://doi.org/10.1016/j.ijhydene.2015.07.142 . .
4
4
5

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",
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. in 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. in International Journal of Hydrogen Energy. 2015;40(31):9696-9703.
doi:10.1016/j.ijhydene.2015.06.001 .
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" in International Journal of Hydrogen Energy, 40, no. 31 (2015):9696-9703,
https://doi.org/10.1016/j.ijhydene.2015.06.001 . .
15
14
14

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",
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. in 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. in RSC Advances. 2015;5(44):34894-34899.
doi:10.1039/c5ra04168f .
Koteski, Vasil J., Belošević-Čavor, Jelena, Batalović, Katarina, Radaković, Jana, Umićević, Ana, "Hydrogen diffusion in MgH2 doped with Ti, Mn and Fe" in RSC Advances, 5, no. 44 (2015):34894-34899,
https://doi.org/10.1039/c5ra04168f . .
16
15
17

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",
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. in 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. in International Journal of Hydrogen Energy. 2015;40(16):5677-5682.
doi:10.1016/j.ijhydene.2015.02.083 .
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" in International Journal of Hydrogen Energy, 40, no. 16 (2015):5677-5682,
https://doi.org/10.1016/j.ijhydene.2015.02.083 . .
12
13
13

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",
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. in 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. in RSC Advances. 2014;4(97):54769-54774.
doi:10.1039/c4ra09082a .
Radaković, Jana, Batalović, Katarina, Mađarević, Ivan, Belošević-Čavor, Jelena, "Interstitial hydrogen in Laves phases - local electronic structure modifications from first-principles" in RSC Advances, 4, no. 97 (2014):54769-54774,
https://doi.org/10.1039/c4ra09082a . .
5
5
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",
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. in 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. in Physical Chemistry Chemical Physics. 2014;16(24):12356-12361.
doi:10.1039/c4cp01020e .
Batalović, Katarina, Radaković, Jana, Belošević-Čavor, Jelena, Koteski, Vasil J., "Transition metal doping of Mg2FeH6 - a DFT insight into synthesis and electronic structure" in Physical Chemistry Chemical Physics, 16, no. 24 (2014):12356-12361,
https://doi.org/10.1039/c4cp01020e . .
13
13
13

Kinetics of hydrogen absorption in Zr-based alloys

Cekić, Božidar Đ.; Ćirić, Katarina D.; Iordoc, Mihail; Marković, Smilja ; Mitrić, Miodrag; Stojić, Dragica Lj.

(2013)

TY  - JOUR
AU  - Cekić, Božidar Đ.
AU  - Ćirić, Katarina D.
AU  - Iordoc, Mihail
AU  - Marković, Smilja 
AU  - Mitrić, Miodrag
AU  - Stojić, Dragica Lj.
PY  - 2013
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/5386
AB  - The kinetics of hydrogen absorption in Zr-based alloys Zr-2.5Nb, Zr-10Nb, Zr-2.5Nb-3Ta and Zr-10Nb-12Ta have been investigated in the temperature range 673-973 K at 1 bar hydrogen pressure. The improvement in hydrogen kinetics and a slight decrease of maximal amount of hydrogen absorbed were observed upon cycling. The rate determining steps are as follows: geometrical contraction for all samples except Zr-10Nb-12Ta; diffusion in the beginning for Zr-10Nb at 973 K Zr-2.5Nb-3Ta at 673 K and 973 K; first order reaction Zr-10Nb-12Ta at all temperatures. The amount of additives, Nb and Ta, is found to have major influence on the mechanism of the absorption process.
T2  - Journal of Alloys and Compounds
T1  - Kinetics of hydrogen absorption in Zr-based alloys
VL  - 559
SP  - 162
EP  - 166
DO  - 10.1016/j.jallcom.2013.01.104
ER  - 
@article{
author = "Cekić, Božidar Đ. and Ćirić, Katarina D. and Iordoc, Mihail and Marković, Smilja  and Mitrić, Miodrag and Stojić, Dragica Lj.",
year = "2013",
abstract = "The kinetics of hydrogen absorption in Zr-based alloys Zr-2.5Nb, Zr-10Nb, Zr-2.5Nb-3Ta and Zr-10Nb-12Ta have been investigated in the temperature range 673-973 K at 1 bar hydrogen pressure. The improvement in hydrogen kinetics and a slight decrease of maximal amount of hydrogen absorbed were observed upon cycling. The rate determining steps are as follows: geometrical contraction for all samples except Zr-10Nb-12Ta; diffusion in the beginning for Zr-10Nb at 973 K Zr-2.5Nb-3Ta at 673 K and 973 K; first order reaction Zr-10Nb-12Ta at all temperatures. The amount of additives, Nb and Ta, is found to have major influence on the mechanism of the absorption process.",
journal = "Journal of Alloys and Compounds",
title = "Kinetics of hydrogen absorption in Zr-based alloys",
volume = "559",
pages = "162-166",
doi = "10.1016/j.jallcom.2013.01.104"
}
Cekić, B. Đ., Ćirić, K. D., Iordoc, M., Marković, S., Mitrić, M.,& Stojić, D. Lj.. (2013). Kinetics of hydrogen absorption in Zr-based alloys. in Journal of Alloys and Compounds, 559, 162-166.
https://doi.org/10.1016/j.jallcom.2013.01.104
Cekić BĐ, Ćirić KD, Iordoc M, Marković S, Mitrić M, Stojić DL. Kinetics of hydrogen absorption in Zr-based alloys. in Journal of Alloys and Compounds. 2013;559:162-166.
doi:10.1016/j.jallcom.2013.01.104 .
Cekić, Božidar Đ., Ćirić, Katarina D., Iordoc, Mihail, Marković, Smilja , Mitrić, Miodrag, Stojić, Dragica Lj., "Kinetics of hydrogen absorption in Zr-based alloys" in Journal of Alloys and Compounds, 559 (2013):162-166,
https://doi.org/10.1016/j.jallcom.2013.01.104 . .
14
11
17

Хидриди легура прелазних метала 4. групе са гвожђем и никлом - од електронске структуре до примене за складиштењем водоника

Batalović, Katarina

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

TY  - THES
AU  - Batalović, Katarina
PY  - 2013
UR  - http://eteze.bg.ac.rs/application/showtheses?thesesId=945
UR  - https://fedorabg.bg.ac.rs/fedora/get/o:7496/bdef:Content/download
UR  - http://vbs.rs/scripts/cobiss?command=DISPLAY&base=70036&RID=44849935
UR  - http://nardus.mpn.gov.rs/123456789/3022
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/7262
AB  - Имајући у виду значај енергије за људско друштво, проналажењеодрживог система њеног добијања, транспорта и коришћења је један од основнихзадатака модерне науке. Пре нешто више од пола века започета су испитивањаметалних хидрида као начина складиштења водоника. Време ће показати да ли ћебаш водоник бити гориво будућности, али оно што је сигурно је да су свадосадашња испитивања металних хидрида у великој мери допринела разумевањупроцеса интеракције гасовитог водоника са металима (легурама) и развоју бројнихпрактичних примена метал-водоничних система. Истраживања на овом пољу сенастављају, а поред незаобилазних експерименталних испитивања врло значајнуулогу имају и методе засноване на теорији функционала густине (DFT), јеромогућавају испитивање модела идеалних или контролисаних система иразумевање фундаменталних веза између састава и структуре материјала ињегових особина.Предмет испитивања у овој тези су хидриди легура метала 4. групе (Ti, Zr,Hf) са Ni и Fe као потенцијални материјали за складиштење водоника. МетодомFP-(L)APW+lo, која примењује DFT у прорачунима bulk кристалних система,испитана је стабилност легура и хидрида, њихова електронска структура,стабилност различитих кристалних решетки и интерстицијалних позиција.Додатно, применом експерименталних метода испитана је апсорпција идесорпција водоника у легурама HfNi и TiFe1-xNix (x = 0.2 – 0.6).На основу експерименталних испитивања у овој тези и литературних података,испитиване легуре су поређене по особинама од интереса за складиштењеводоника: разматрана је термодинамика формирања хидрида (енталпијаформирања хидрида, положај равнотежног притиска, температура десорпцијеводоника...), кинетика процеса апсорпције водоника, капацитет за складиштење.На основу поређења електронске структуре легура и хидрида, размотрена јеприрода интеракције водоника са металима и трансфер наелектрисања.Термодинамичке величине добијене на основу израчунатих енергија формирањахидридних фаза показују задовољавајуће слагање са експерименталнимвредностима, а нарочито добра слагања су добијена у тренду стабилностихидрида различитих легура и температурама десорпције. Нађено је и да променазапремине и кристалне структуре имају дестабилизујући ефекат, док хемијскаинтеракција водоника са металима легуре има доминантан, стабилизујући ефект упроцесу формирања хидрида испитиваних легура. На основу стабилностиразличитих фаза потврђена је кристална структура ZrNi монохидрида ипретпостављена деформација орторомбичне кристане решетке HfNi и Тi0.67Zr0.33Niпри формирању монохидрида; такође је и размотрена могућност постојањаорторомбичне монохидридне фазе при хидрирању мартензит ТiNi.На основу уочених трендова, претпоставка је да би модификација легура Ti-Zr-Ni заменом мале количине никла гвожђем могла додатно да дестабилизујеорторомбичне хидриде који настају при апсорпцији водоника, без утицаја накинетику и капацитет апсорпције водоника, и буде пут даљем усавршавању АВлегура за примене у складиштењу водоника.
AB  - Due to the large significance of energy for human society, one of the main goalsof modern science is the discovery of sustainable energy supplies: sources, storage andutilization methods. Research of metal hydrides for hydrogen storage application startedover a half century ago. Time will tell whether hydrogen is the fuel of the future; butwithout doubt the research of metal hydrides conducted so far has contributed to theunderstanding of metal-hydrogen interaction and led to many practical applications ofmetal hydrides we have today. Ongoing research in this field includes, besidesunavoidable experimental methods, computational methods based on density functionaltheory (DFT), which allow investigation of ideal or controlled systems andunderstanding of structure-property and composition-property relations in materials.In this dissertation, hydrides of transition metal alloys (formed between groupIV metals – Ti, Zr, Hf, and Ni and Fe) are considered as potential materials forhydrogen storage. Electronic structure, stability of alloys and their hydrides and stabilityof different crystal structures and interstitial hydrogen positions are studied by the FP-(L)APW+lo method, based on DFT implementation for bulk crystals. Also,experimental methods are used to study absorption and desorption of hydrogen in HfNiand TiFe1-xNix (x = 0.2 – 0.6).Combining the experimental results from this dissertation and the ones availablein literature, studied alloys are compared on the basis of their properties important forhydrogen storage applications: thermodynamics of hydride formation (hydrogenformation enthalpy, equilibrium pressure, desorption temperature…), kinetics ofhydrogen absorption and storage capacity. The nature of the metal-hydrogen interaction,as well as charge transfer, is also considered based on the calculated electronic structureof alloys and hydrides. Thermodynamical quantities obtained from the calculatedformation energies of hydride phases are in satisfactory agreement with experimentalvalues; among them, the best agreement is found for hydride stability trend of differentalloys and desorption temperatures. The change of crystal lattice volume and structurehas a destabilizing effect, while the chemical interaction between hydrogen and metalshave dominant and stabilizing effect, in the hydride formation process. Based on thecalculated stability of different phases, previously argued crystal structure of ZrNiH isconfirmed, and deformation of orthorhombic crystal lattices of HfNi and Тi0.67Zr0.33Nimonohydrides is assumed. Also, possibility of orthorhombic monohydride phase ofTiNi martensit is considered.Based on the trends that were observed, modification of Ti-Zr-Ni by a substitutionof nickel by iron is expected to further destabilize orthorhombic hydrides, formedduring hydrogen absorption in this alloys (without worsening kinetics and capacity ofhydrogen absorption), and provide a basis for further improvement of AB alloys forhydrogen storage applications.
PB  - Универзитет у Београду, Факултет за физичку хемију
T2  - Универзитет у Београду
T1  - Хидриди легура прелазних метала 4. групе са гвожђем и никлом - од електронске структуре до примене за складиштењем водоника
T1  - Hydrides of transition metal alloys (group IV metals with Ni and Fe) – from the electronic structure to hydrogen storage applications
ER  - 
@phdthesis{
author = "Batalović, Katarina",
year = "2013",
abstract = "Имајући у виду значај енергије за људско друштво, проналажењеодрживог система њеног добијања, транспорта и коришћења је један од основнихзадатака модерне науке. Пре нешто више од пола века започета су испитивањаметалних хидрида као начина складиштења водоника. Време ће показати да ли ћебаш водоник бити гориво будућности, али оно што је сигурно је да су свадосадашња испитивања металних хидрида у великој мери допринела разумевањупроцеса интеракције гасовитог водоника са металима (легурама) и развоју бројнихпрактичних примена метал-водоничних система. Истраживања на овом пољу сенастављају, а поред незаобилазних експерименталних испитивања врло значајнуулогу имају и методе засноване на теорији функционала густине (DFT), јеромогућавају испитивање модела идеалних или контролисаних система иразумевање фундаменталних веза између састава и структуре материјала ињегових особина.Предмет испитивања у овој тези су хидриди легура метала 4. групе (Ti, Zr,Hf) са Ni и Fe као потенцијални материјали за складиштење водоника. МетодомFP-(L)APW+lo, која примењује DFT у прорачунима bulk кристалних система,испитана је стабилност легура и хидрида, њихова електронска структура,стабилност различитих кристалних решетки и интерстицијалних позиција.Додатно, применом експерименталних метода испитана је апсорпција идесорпција водоника у легурама HfNi и TiFe1-xNix (x = 0.2 – 0.6).На основу експерименталних испитивања у овој тези и литературних података,испитиване легуре су поређене по особинама од интереса за складиштењеводоника: разматрана је термодинамика формирања хидрида (енталпијаформирања хидрида, положај равнотежног притиска, температура десорпцијеводоника...), кинетика процеса апсорпције водоника, капацитет за складиштење.На основу поређења електронске структуре легура и хидрида, размотрена јеприрода интеракције водоника са металима и трансфер наелектрисања.Термодинамичке величине добијене на основу израчунатих енергија формирањахидридних фаза показују задовољавајуће слагање са експерименталнимвредностима, а нарочито добра слагања су добијена у тренду стабилностихидрида различитих легура и температурама десорпције. Нађено је и да променазапремине и кристалне структуре имају дестабилизујући ефекат, док хемијскаинтеракција водоника са металима легуре има доминантан, стабилизујући ефект упроцесу формирања хидрида испитиваних легура. На основу стабилностиразличитих фаза потврђена је кристална структура ZrNi монохидрида ипретпостављена деформација орторомбичне кристане решетке HfNi и Тi0.67Zr0.33Niпри формирању монохидрида; такође је и размотрена могућност постојањаорторомбичне монохидридне фазе при хидрирању мартензит ТiNi.На основу уочених трендова, претпоставка је да би модификација легура Ti-Zr-Ni заменом мале количине никла гвожђем могла додатно да дестабилизујеорторомбичне хидриде који настају при апсорпцији водоника, без утицаја накинетику и капацитет апсорпције водоника, и буде пут даљем усавршавању АВлегура за примене у складиштењу водоника., Due to the large significance of energy for human society, one of the main goalsof modern science is the discovery of sustainable energy supplies: sources, storage andutilization methods. Research of metal hydrides for hydrogen storage application startedover a half century ago. Time will tell whether hydrogen is the fuel of the future; butwithout doubt the research of metal hydrides conducted so far has contributed to theunderstanding of metal-hydrogen interaction and led to many practical applications ofmetal hydrides we have today. Ongoing research in this field includes, besidesunavoidable experimental methods, computational methods based on density functionaltheory (DFT), which allow investigation of ideal or controlled systems andunderstanding of structure-property and composition-property relations in materials.In this dissertation, hydrides of transition metal alloys (formed between groupIV metals – Ti, Zr, Hf, and Ni and Fe) are considered as potential materials forhydrogen storage. Electronic structure, stability of alloys and their hydrides and stabilityof different crystal structures and interstitial hydrogen positions are studied by the FP-(L)APW+lo method, based on DFT implementation for bulk crystals. Also,experimental methods are used to study absorption and desorption of hydrogen in HfNiand TiFe1-xNix (x = 0.2 – 0.6).Combining the experimental results from this dissertation and the ones availablein literature, studied alloys are compared on the basis of their properties important forhydrogen storage applications: thermodynamics of hydride formation (hydrogenformation enthalpy, equilibrium pressure, desorption temperature…), kinetics ofhydrogen absorption and storage capacity. The nature of the metal-hydrogen interaction,as well as charge transfer, is also considered based on the calculated electronic structureof alloys and hydrides. Thermodynamical quantities obtained from the calculatedformation energies of hydride phases are in satisfactory agreement with experimentalvalues; among them, the best agreement is found for hydride stability trend of differentalloys and desorption temperatures. The change of crystal lattice volume and structurehas a destabilizing effect, while the chemical interaction between hydrogen and metalshave dominant and stabilizing effect, in the hydride formation process. Based on thecalculated stability of different phases, previously argued crystal structure of ZrNiH isconfirmed, and deformation of orthorhombic crystal lattices of HfNi and Тi0.67Zr0.33Nimonohydrides is assumed. Also, possibility of orthorhombic monohydride phase ofTiNi martensit is considered.Based on the trends that were observed, modification of Ti-Zr-Ni by a substitutionof nickel by iron is expected to further destabilize orthorhombic hydrides, formedduring hydrogen absorption in this alloys (without worsening kinetics and capacity ofhydrogen absorption), and provide a basis for further improvement of AB alloys forhydrogen storage applications.",
publisher = "Универзитет у Београду, Факултет за физичку хемију",
journal = "Универзитет у Београду",
title = "Хидриди легура прелазних метала 4. групе са гвожђем и никлом - од електронске структуре до примене за складиштењем водоника, Hydrides of transition metal alloys (group IV metals with Ni and Fe) – from the electronic structure to hydrogen storage applications"
}
Batalović, K.. (2013). Хидриди легура прелазних метала 4. групе са гвожђем и никлом - од електронске структуре до примене за складиштењем водоника. in Универзитет у Београду
Универзитет у Београду, Факултет за физичку хемију..
Batalović K. Хидриди легура прелазних метала 4. групе са гвожђем и никлом - од електронске структуре до примене за складиштењем водоника. in Универзитет у Београду. 2013;..
Batalović, Katarina, "Хидриди легура прелазних метала 4. групе са гвожђем и никлом - од електронске структуре до примене за складиштењем водоника" in Универзитет у Београду (2013).

Hydrogen Storage in Martensite Ti-Zr-Ni Alloy: A Density Functional Theory Study

Batalović, Katarina; Koteski, Vasil J.; Stojić, Dragica Lj.

(2013)

TY  - JOUR
AU  - Batalović, Katarina
AU  - Koteski, Vasil J.
AU  - Stojić, Dragica Lj.
PY  - 2013
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/5832
AB  - The hydrogen storage potential of TiNi-based shape memory alloys is an attractive but experimentally challenging issue. We employ the FP (L)APW+lo method, based on the density functional theory (DFT), in order to address the electronic structure of the low-temperature, martensitic phase of Ti0.67Zr0.33Ni and its hydrides. Further, the thermodynamics of hydride formation in the martensitic Ti-Zr-Ni alloys is studied, and some unanswered questions regarding the hydriding of martensite TiNi are resolved. The calculated formation energy of the orthorhombic beta- and gamma-hydrides of martensitic Ti0.67Zr0.33Ni is, respectively, -14.2 kJ/mol(H) and -29.6 kJ/mol(H), showing that isostructural (Ti,Zr)Ni hydrides with a larger amount of titanium have improved potential for hydrogen storage applications. Furthermore, based on the calculation results, it is unlikely that the hydriding of TiNi martensite would lead to the formation of orthorhombic beta-hydride in analogy to the pseudobinary compound. The formation of Ti0.67Zr0.33Ni hydrides leads to significant changes in electronic structure, causing shifting of some metal states to lower energies due to their interaction with hydrogen s states, and the increase of the number of states at Fermi energy. By modeling intermediate structures, the process of hydride formation in martensitic Ti0.67Zr0.33Ni is resolved to reveal the effects of crystal structure change, volume increase, and hydrogen-metal interactions on the band structure, charge transfer, and thermodynamics. A dominant, stabilizing effect in the process of hydride formation was found to come from the chemical interaction of hydrogen and metal atoms.
T2  - Journal of Physical Chemistry. C
T1  - Hydrogen Storage in Martensite Ti-Zr-Ni Alloy: A Density Functional Theory Study
VL  - 117
IS  - 51
SP  - 26914
EP  - 26920
DO  - 10.1021/jp4101448
ER  - 
@article{
author = "Batalović, Katarina and Koteski, Vasil J. and Stojić, Dragica Lj.",
year = "2013",
abstract = "The hydrogen storage potential of TiNi-based shape memory alloys is an attractive but experimentally challenging issue. We employ the FP (L)APW+lo method, based on the density functional theory (DFT), in order to address the electronic structure of the low-temperature, martensitic phase of Ti0.67Zr0.33Ni and its hydrides. Further, the thermodynamics of hydride formation in the martensitic Ti-Zr-Ni alloys is studied, and some unanswered questions regarding the hydriding of martensite TiNi are resolved. The calculated formation energy of the orthorhombic beta- and gamma-hydrides of martensitic Ti0.67Zr0.33Ni is, respectively, -14.2 kJ/mol(H) and -29.6 kJ/mol(H), showing that isostructural (Ti,Zr)Ni hydrides with a larger amount of titanium have improved potential for hydrogen storage applications. Furthermore, based on the calculation results, it is unlikely that the hydriding of TiNi martensite would lead to the formation of orthorhombic beta-hydride in analogy to the pseudobinary compound. The formation of Ti0.67Zr0.33Ni hydrides leads to significant changes in electronic structure, causing shifting of some metal states to lower energies due to their interaction with hydrogen s states, and the increase of the number of states at Fermi energy. By modeling intermediate structures, the process of hydride formation in martensitic Ti0.67Zr0.33Ni is resolved to reveal the effects of crystal structure change, volume increase, and hydrogen-metal interactions on the band structure, charge transfer, and thermodynamics. A dominant, stabilizing effect in the process of hydride formation was found to come from the chemical interaction of hydrogen and metal atoms.",
journal = "Journal of Physical Chemistry. C",
title = "Hydrogen Storage in Martensite Ti-Zr-Ni Alloy: A Density Functional Theory Study",
volume = "117",
number = "51",
pages = "26914-26920",
doi = "10.1021/jp4101448"
}
Batalović, K., Koteski, V. J.,& Stojić, D. Lj.. (2013). Hydrogen Storage in Martensite Ti-Zr-Ni Alloy: A Density Functional Theory Study. in Journal of Physical Chemistry. C, 117(51), 26914-26920.
https://doi.org/10.1021/jp4101448
Batalović K, Koteski VJ, Stojić DL. Hydrogen Storage in Martensite Ti-Zr-Ni Alloy: A Density Functional Theory Study. in Journal of Physical Chemistry. C. 2013;117(51):26914-26920.
doi:10.1021/jp4101448 .
Batalović, Katarina, Koteski, Vasil J., Stojić, Dragica Lj., "Hydrogen Storage in Martensite Ti-Zr-Ni Alloy: A Density Functional Theory Study" in Journal of Physical Chemistry. C, 117, no. 51 (2013):26914-26920,
https://doi.org/10.1021/jp4101448 . .
13
13
14

A study on crystal structure, bonding and hydriding properties of Ti-Fe-Ni intermetallics - Behind substitution of iron by nickel

Ćirić, Katarina D.; Kocjan, Andraz; Gradisek, Anton; Koteski, Vasil J.; Kalijadis, Ana; Ivanovski, Valentin N.; Laušević, Zoran; Stojić, Dragica Lj.

(2012)

TY  - JOUR
AU  - Ćirić, Katarina D.
AU  - Kocjan, Andraz
AU  - Gradisek, Anton
AU  - Koteski, Vasil J.
AU  - Kalijadis, Ana
AU  - Ivanovski, Valentin N.
AU  - Laušević, Zoran
AU  - Stojić, Dragica Lj.
PY  - 2012
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/4878
AB  - Intermetallic compound TiFe, known for its hydrogen storage applications, is modified by substituting iron by nickel and related changes of properties and applicability of the obtained compounds are studied. Samples TiFe1-xNix (x = 0.2-0.6) are synthesized by melt-spinning and their crystal structure, desorption characteristics and electronic structure are investigated by TPD, H-1 NMR and Mossbauer spectroscopy. State-of-the-art DFT calculations give further insight into the changes in electronic structure and bonding related to the hydrogen absorption and substitution of iron by nickel. The increase of Ni/Fe ratio in the TiFe1-xNix is found to result in the increase of hydride cohesive energies and in the systematic shifting of Fermi energy (E-F) to lower values, in both pure intermetallics and appropriate hydrides. Hydride formation was found to influence the Fermi energy lowering and the increase of number of states at E-F.
T2  - International Journal of Hydrogen Energy
T1  - A study on crystal structure, bonding and hydriding properties of Ti-Fe-Ni intermetallics - Behind substitution of iron by nickel
VL  - 37
IS  - 10
SP  - 8408
EP  - 8417
DO  - 10.1016/j.ijhydene.2012.02.047
ER  - 
@article{
author = "Ćirić, Katarina D. and Kocjan, Andraz and Gradisek, Anton and Koteski, Vasil J. and Kalijadis, Ana and Ivanovski, Valentin N. and Laušević, Zoran and Stojić, Dragica Lj.",
year = "2012",
abstract = "Intermetallic compound TiFe, known for its hydrogen storage applications, is modified by substituting iron by nickel and related changes of properties and applicability of the obtained compounds are studied. Samples TiFe1-xNix (x = 0.2-0.6) are synthesized by melt-spinning and their crystal structure, desorption characteristics and electronic structure are investigated by TPD, H-1 NMR and Mossbauer spectroscopy. State-of-the-art DFT calculations give further insight into the changes in electronic structure and bonding related to the hydrogen absorption and substitution of iron by nickel. The increase of Ni/Fe ratio in the TiFe1-xNix is found to result in the increase of hydride cohesive energies and in the systematic shifting of Fermi energy (E-F) to lower values, in both pure intermetallics and appropriate hydrides. Hydride formation was found to influence the Fermi energy lowering and the increase of number of states at E-F.",
journal = "International Journal of Hydrogen Energy",
title = "A study on crystal structure, bonding and hydriding properties of Ti-Fe-Ni intermetallics - Behind substitution of iron by nickel",
volume = "37",
number = "10",
pages = "8408-8417",
doi = "10.1016/j.ijhydene.2012.02.047"
}
Ćirić, K. D., Kocjan, A., Gradisek, A., Koteski, V. J., Kalijadis, A., Ivanovski, V. N., Laušević, Z.,& Stojić, D. Lj.. (2012). A study on crystal structure, bonding and hydriding properties of Ti-Fe-Ni intermetallics - Behind substitution of iron by nickel. in International Journal of Hydrogen Energy, 37(10), 8408-8417.
https://doi.org/10.1016/j.ijhydene.2012.02.047
Ćirić KD, Kocjan A, Gradisek A, Koteski VJ, Kalijadis A, Ivanovski VN, Laušević Z, Stojić DL. A study on crystal structure, bonding and hydriding properties of Ti-Fe-Ni intermetallics - Behind substitution of iron by nickel. in International Journal of Hydrogen Energy. 2012;37(10):8408-8417.
doi:10.1016/j.ijhydene.2012.02.047 .
Ćirić, Katarina D., Kocjan, Andraz, Gradisek, Anton, Koteski, Vasil J., Kalijadis, Ana, Ivanovski, Valentin N., Laušević, Zoran, Stojić, Dragica Lj., "A study on crystal structure, bonding and hydriding properties of Ti-Fe-Ni intermetallics - Behind substitution of iron by nickel" in International Journal of Hydrogen Energy, 37, no. 10 (2012):8408-8417,
https://doi.org/10.1016/j.ijhydene.2012.02.047 . .
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23

Hydrogenation properties of Hf-Ni intermetallics - Experimental and theoretical investigation

Stojić, Dragica Lj.; Ćirić, Katarina D.; Cekić, Božidar Đ.; Koteski, Vasil J.; Zec, Slavica; Bogdanov, Žarko

(2011)

TY  - JOUR
AU  - Stojić, Dragica Lj.
AU  - Ćirić, Katarina D.
AU  - Cekić, Božidar Đ.
AU  - Koteski, Vasil J.
AU  - Zec, Slavica
AU  - Bogdanov, Žarko
PY  - 2011
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/4497
AB  - The hydrogenation properties of HfNi and Hf(2)Ni(7) intermetallics were investigated at the constant pressure of 1 bar and in the temperature ranges 373-573 K for HfNi and 323-473 K for Hf(2)Ni(7). The kinetic parameters, rate constants and activation energies of the absorption processes were determined. Maximal hydrogen absorption, i.e., number of hydrogen atoms absorbed per metal atom, HIM, are 1.05 and 0.04 achieved at 373 K for HfNi and Hf(2)Ni(7), respectively. Multiple hydriding/dehydriding was found to influence the improvement of the kinetic parameters. XRD and SEM methods were used to investigate the structural and morphological changes of the samples due to hydrogen absorption. The thermodynamic parameters of hydriding together with the structural properties of the intermetallics and their hydrides, calculated using the full-potential linearized augmented plane waves (FP-LAPW) code based on the density functional theory (DFT), were utilized for the sake of explaining the experimental investigations. Copyright (C) 2011, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
T2  - International Journal of Hydrogen Energy
T1  - Hydrogenation properties of Hf-Ni intermetallics - Experimental and theoretical investigation
VL  - 36
IS  - 17
SP  - 10771
EP  - 10778
DO  - 10.1016/j.ijhydene.2011.05.131
ER  - 
@article{
author = "Stojić, Dragica Lj. and Ćirić, Katarina D. and Cekić, Božidar Đ. and Koteski, Vasil J. and Zec, Slavica and Bogdanov, Žarko",
year = "2011",
abstract = "The hydrogenation properties of HfNi and Hf(2)Ni(7) intermetallics were investigated at the constant pressure of 1 bar and in the temperature ranges 373-573 K for HfNi and 323-473 K for Hf(2)Ni(7). The kinetic parameters, rate constants and activation energies of the absorption processes were determined. Maximal hydrogen absorption, i.e., number of hydrogen atoms absorbed per metal atom, HIM, are 1.05 and 0.04 achieved at 373 K for HfNi and Hf(2)Ni(7), respectively. Multiple hydriding/dehydriding was found to influence the improvement of the kinetic parameters. XRD and SEM methods were used to investigate the structural and morphological changes of the samples due to hydrogen absorption. The thermodynamic parameters of hydriding together with the structural properties of the intermetallics and their hydrides, calculated using the full-potential linearized augmented plane waves (FP-LAPW) code based on the density functional theory (DFT), were utilized for the sake of explaining the experimental investigations. Copyright (C) 2011, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.",
journal = "International Journal of Hydrogen Energy",
title = "Hydrogenation properties of Hf-Ni intermetallics - Experimental and theoretical investigation",
volume = "36",
number = "17",
pages = "10771-10778",
doi = "10.1016/j.ijhydene.2011.05.131"
}
Stojić, D. Lj., Ćirić, K. D., Cekić, B. Đ., Koteski, V. J., Zec, S.,& Bogdanov, Ž.. (2011). Hydrogenation properties of Hf-Ni intermetallics - Experimental and theoretical investigation. in International Journal of Hydrogen Energy, 36(17), 10771-10778.
https://doi.org/10.1016/j.ijhydene.2011.05.131
Stojić DL, Ćirić KD, Cekić BĐ, Koteski VJ, Zec S, Bogdanov Ž. Hydrogenation properties of Hf-Ni intermetallics - Experimental and theoretical investigation. in International Journal of Hydrogen Energy. 2011;36(17):10771-10778.
doi:10.1016/j.ijhydene.2011.05.131 .
Stojić, Dragica Lj., Ćirić, Katarina D., Cekić, Božidar Đ., Koteski, Vasil J., Zec, Slavica, Bogdanov, Žarko, "Hydrogenation properties of Hf-Ni intermetallics - Experimental and theoretical investigation" in International Journal of Hydrogen Energy, 36, no. 17 (2011):10771-10778,
https://doi.org/10.1016/j.ijhydene.2011.05.131 . .
6
4
6

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",
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. in 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. in International Journal of Hydrogen Energy. 2010;35(8):3572-3577.
doi:10.1016/j.ijhydene.2010.01.127 .
Ćirić, Katarina D., Koteski, Vasil J., Stojić, Dragica Lj., Radaković, Jana, Ivanovski, Valentin N., "HfNi and its hydrides - First principles calculations" in 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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14
14

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",
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. in 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. in computational Materials Science. 2010;49(1):55-59.
doi:10.1016/j.commatsci.2010.04.019 .
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" in computational Materials Science, 49, no. 1 (2010):55-59,
https://doi.org/10.1016/j.commatsci.2010.04.019 . .
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