TY  - JOUR
AU  - Savić, Milijana
AU  - Radaković, Jana
AU  - Batalović, Katarina
PY  - 2017
UR  - https://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 . .

TY  - JOUR
AU  - Batalović, Katarina
AU  - Bundaleski, Nenad
AU  - Radaković, Jana
AU  - Abazović, Nadica
AU  - Mitrić, Miodrag
AU  - Silva, Raquel A.
AU  - Savić, Milijana
AU  - Belošević-Čavor, Jelena
AU  - Rakočević, Zlatko Lj.
AU  - Rangel, Carmen Mireya
PY  - 2017
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1456
AB  - Nitrogen-doped TiO2 (N-TiO2) is considered as one of the most promising materials for various photocatalytic applications, while noble metals Pd and Pt are known as good catalysts for hydrogen evolution. This work focuses on the determination of structural and electronic modifications of N-TiO2, achieved by noble metal deposition at the surface, as a starting indicator for potential applications. We focus on the properties of easily synthesized nanocrystalline nitrogen-doped anatase TiO2, modified by depositing small amounts of Pd (0.05 wt%) and Pt (0.10 wt%), aiming to demonstrate efficient enhancement of optical properties. The chemical states of dopants are studied in detail, using X-ray photoemission spectroscopy, to address the potential of N-TiO2 to act as a support for metallic nanoparticles. DFT calculations are used to resolve substitutional from interstitial nitrogen doping of anatase TiO2, as well as to study the combined effect of nitrogen doping and oxygen vacancy formation. Based on the binding energies calculated using Slaters transition state theory, dominant contribution to the N 1s binding energy at 399.8 eV is ascribed to interstitially doped nitrogen in anatase TiO2. Given that both structure and photocatalytic properties depend greatly on the synthesis procedure, this work contributes further to establishing correlation between the structure and optical properties of the noble metal modified N-TiO2 system.
T2  - Physical Chemistry Chemical Physics
T1  - Modification of N-doped TiO2 photocatalysts using noble metals (Pt, Pd) - a combined XPS and DFT study
VL  - 19
IS  - 10
SP  - 7062
EP  - 7071
DO  - 10.1039/c7cp00188f
ER  - 

@article{
author = "Batalović, Katarina and Bundaleski, Nenad and Radaković, Jana and Abazović, Nadica and Mitrić, Miodrag and Silva, Raquel A. and Savić, Milijana and Belošević-Čavor, Jelena and Rakočević, Zlatko Lj. and Rangel, Carmen Mireya",
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, Raquel A., Savić, Milijana, Belošević-Čavor, Jelena, Rakočević, Zlatko Lj., Rangel, Carmen Mireya, "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 . .

TY  - JOUR
AU  - Batalović, Katarina
AU  - Radaković, Jana
AU  - Koteski, Vasil J.
AU  - Savić, Milijana
PY  - 2015
UR  - https://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 . .