TY  - CONF
AU  - Paskaš Mamula, Bojana
AU  - Dragojlović, Milijana
AU  - Batalović, Katarina
AU  - Kuzmanović, Bojana
AU  - Medić Ilić, Mirjana
AU  - Novaković, Nikola
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11242
AB  - The electronic structures of lightweight binary hydrides MgH2 and AlH3 doped with 3d transition metals (TM=Sc, Ti, Mn, and Cu) were investigated using first-principles calculations. The influence of 3d states of TM was clearly visible from electronic structure calculations. Doping of these systems has a favorable influence on hydrogen desorption energies of both systems, decreasing it in the case of MgH2 for all TM and increasing it in metastable AlH3 when doped with Sc and Ti.
AB  - Elektronske strukture lakih binarnih hidrida MgH2 i AlH3 dopiranih 3d prelaznim metalima (PM=Sc, Ti, Mn i Cu ) su ispitane primenom proračuna iz prvih principa. Na osnovu proračuna elektronske strukture jasno je vidljiv uticaj 3d stanja PM. Dopiranje ovih sistema ima povoljan uticaj na energije desorpcije vodonika oba sistema, smanjujući je u slučaju MgH2 za sve PM i povećavajući je u metastabilnom AlH3 kada se dopira sa Sc i Ti.
PB  - Beograd : Serbian Society of Corrosion and Materials Protection UISKOZAM = Udruženje inženjera Srbije za koroziju i zaštitu materijala UISKOZAM
C3  - XXIV YuCorr International Conference : Proceedings
T1  - DFT study of MgH2 and AlH3 hydrides doped with 3d transition metals
T1  - DFT studija MgH2 i AlH3 hidrida dopiranih 3d prelaznim metalima
SP  - 196
EP  - 202
UR  - https://hdl.handle.net/21.15107/rcub_vinar_11242
ER  - 

@conference{
author = "Paskaš Mamula, Bojana and Dragojlović, Milijana and Batalović, Katarina and Kuzmanović, Bojana and Medić Ilić, Mirjana and Novaković, Nikola",
year = "2023",
abstract = "The electronic structures of lightweight binary hydrides MgH2 and AlH3 doped with 3d transition metals (TM=Sc, Ti, Mn, and Cu) were investigated using first-principles calculations. The influence of 3d states of TM was clearly visible from electronic structure calculations. Doping of these systems has a favorable influence on hydrogen desorption energies of both systems, decreasing it in the case of MgH2 for all TM and increasing it in metastable AlH3 when doped with Sc and Ti., Elektronske strukture lakih binarnih hidrida MgH2 i AlH3 dopiranih 3d prelaznim metalima (PM=Sc, Ti, Mn i Cu ) su ispitane primenom proračuna iz prvih principa. Na osnovu proračuna elektronske strukture jasno je vidljiv uticaj 3d stanja PM. Dopiranje ovih sistema ima povoljan uticaj na energije desorpcije vodonika oba sistema, smanjujući je u slučaju MgH2 za sve PM i povećavajući je u metastabilnom AlH3 kada se dopira sa Sc i Ti.",
publisher = "Beograd : Serbian Society of Corrosion and Materials Protection UISKOZAM = Udruženje inženjera Srbije za koroziju i zaštitu materijala UISKOZAM",
journal = "XXIV YuCorr International Conference : Proceedings",
title = "DFT study of MgH2 and AlH3 hydrides doped with 3d transition metals, DFT studija MgH2 i AlH3 hidrida dopiranih 3d prelaznim metalima",
pages = "196-202",
url = "https://hdl.handle.net/21.15107/rcub_vinar_11242"
}

Paskaš Mamula, B., Dragojlović, M., Batalović, K., Kuzmanović, B., Medić Ilić, M.,& Novaković, N.. (2023). DFT study of MgH2 and AlH3 hydrides doped with 3d transition metals. in XXIV YuCorr International Conference : Proceedings
Beograd : Serbian Society of Corrosion and Materials Protection UISKOZAM = Udruženje inženjera Srbije za koroziju i zaštitu materijala UISKOZAM., 196-202.
https://hdl.handle.net/21.15107/rcub_vinar_11242

Paskaš Mamula B, Dragojlović M, Batalović K, Kuzmanović B, Medić Ilić M, Novaković N. DFT study of MgH2 and AlH3 hydrides doped with 3d transition metals. in XXIV YuCorr International Conference : Proceedings. 2023;:196-202.
https://hdl.handle.net/21.15107/rcub_vinar_11242 .

Paskaš Mamula, Bojana, Dragojlović, Milijana, Batalović, Katarina, Kuzmanović, Bojana, Medić Ilić, Mirjana, Novaković, Nikola, "DFT study of MgH2 and AlH3 hydrides doped with 3d transition metals" in XXIV YuCorr International Conference : Proceedings (2023):196-202,
https://hdl.handle.net/21.15107/rcub_vinar_11242 .

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 . .

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 . .

TY  - JOUR
AU  - Dragojlović, Milijana
AU  - Radaković, Jana
AU  - Batalović, Katarina
PY  - 2021
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10094
AB  - AlH3 has been considered for a long time as a hydrogen storage material with suitable gravimetric and volumetric density for practical applications. Among eight AlH3 polymorphs observed so far, in this work we focus our attention on an investigation of the effects of various metal dopants in α- and β-AlH3, to perceive a way of enhancing them. Substitutional incorporation of the metal dopants (Li, Sc, Ti, Cu, Cr, Fe, Nb, Mo, Zn, or Zr) is considered, as well as interstitial doping with Li, Sc, Ti, Cu, and Zr. The density functional theory (DFT) (using GGA-PW91) approach is used to address the crystal structure, bonding, dopant stability, and changes in hydrogen desorption energy. In addition, the kinetics of hydrogen desorption is also considered for several interstitially doped cases, by calculating the stability of native point defects. Promising results are presented for Zr, Ti, and Sc – doped hydrides. Doped hydrides, here studied, are considered as n- or p-type semiconducting materials, enabling wider application overcoming hydrogen storage scope.
T2  - International Journal of Hydrogen Energy
T1  - DFT study of crystal structure and electronic properties of metal-doped AlH3 polymorphs
DO  - 10.1016/j.ijhydene.2021.11.213
ER  - 

@article{
author = "Dragojlović, Milijana and Radaković, Jana and Batalović, Katarina",
year = "2021",
abstract = "AlH3 has been considered for a long time as a hydrogen storage material with suitable gravimetric and volumetric density for practical applications. Among eight AlH3 polymorphs observed so far, in this work we focus our attention on an investigation of the effects of various metal dopants in α- and β-AlH3, to perceive a way of enhancing them. Substitutional incorporation of the metal dopants (Li, Sc, Ti, Cu, Cr, Fe, Nb, Mo, Zn, or Zr) is considered, as well as interstitial doping with Li, Sc, Ti, Cu, and Zr. The density functional theory (DFT) (using GGA-PW91) approach is used to address the crystal structure, bonding, dopant stability, and changes in hydrogen desorption energy. In addition, the kinetics of hydrogen desorption is also considered for several interstitially doped cases, by calculating the stability of native point defects. Promising results are presented for Zr, Ti, and Sc – doped hydrides. Doped hydrides, here studied, are considered as n- or p-type semiconducting materials, enabling wider application overcoming hydrogen storage scope.",
journal = "International Journal of Hydrogen Energy",
title = "DFT study of crystal structure and electronic properties of metal-doped AlH3 polymorphs",
doi = "10.1016/j.ijhydene.2021.11.213"
}

Dragojlović, M., Radaković, J.,& Batalović, K.. (2021). DFT study of crystal structure and electronic properties of metal-doped AlH3 polymorphs. in International Journal of Hydrogen Energy.
https://doi.org/10.1016/j.ijhydene.2021.11.213

Dragojlović M, Radaković J, Batalović K. DFT study of crystal structure and electronic properties of metal-doped AlH3 polymorphs. in International Journal of Hydrogen Energy. 2021;.
doi:10.1016/j.ijhydene.2021.11.213 .

Dragojlović, Milijana, Radaković, Jana, Batalović, Katarina, "DFT study of crystal structure and electronic properties of metal-doped AlH3 polymorphs" in International Journal of Hydrogen Energy (2021),
https://doi.org/10.1016/j.ijhydene.2021.11.213 . .

TY  - CONF
AU  - Dragojlović, Milijana
AU  - Batalović, Katarina
PY  - 2021
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11284
AB  - Photocatalytic degradation is an increasingly popular solution to the problem of water pollution due to its effectiveness and versatility. Different structural modifications are used to enhance the performance of the photocatalyst such as doping and formation of composites. In this work, we study the potential of modification of the properties of known and cheap semiconductor TiO2, by the introduction of dopants. Potential dopants are nonmetals (N, B) in combination with various metals (Pt, Pd, Ni...). Experimental study of the synthesized co-doped TiO2 nanoparticles included XRD, UV-VIS spectroscopy, XPS, and indicate significant enhancement of optical properties and significant decrease of the bandgap in the material. To understand the mechanism of such enhancement, DFT calculations are done for selected systems. DOS reveals the primary effect of the nonmetal dopant in bandgap reduction, while additional features related to co-doping with nonmetal and noble metal are shown to lead to the expected tailoring of these materials for degradation of various pollutants. To achieve a comprehensive picture of potential dopant pairs, a machine learning model for the prediction of bandgap in doped TiO2 anatase systems based on the graph neural networks is tested, revealing potential pairs of dopants which could provide suitable bandgap values for application with visible light.
PB  - Novi Sad : Faculty of Technical Sciences
C3  - 1st DIFENEW International Student Conference – DISC2021 : Book of Abstracts
T1  - Tailoring Titanium Dioxide Nanoparticles for Water Purification Applications
SP  - 15
EP  - 15
UR  - https://hdl.handle.net/21.15107/rcub_vinar_11284
ER  - 

@conference{
author = "Dragojlović, Milijana and Batalović, Katarina",
year = "2021",
abstract = "Photocatalytic degradation is an increasingly popular solution to the problem of water pollution due to its effectiveness and versatility. Different structural modifications are used to enhance the performance of the photocatalyst such as doping and formation of composites. In this work, we study the potential of modification of the properties of known and cheap semiconductor TiO2, by the introduction of dopants. Potential dopants are nonmetals (N, B) in combination with various metals (Pt, Pd, Ni...). Experimental study of the synthesized co-doped TiO2 nanoparticles included XRD, UV-VIS spectroscopy, XPS, and indicate significant enhancement of optical properties and significant decrease of the bandgap in the material. To understand the mechanism of such enhancement, DFT calculations are done for selected systems. DOS reveals the primary effect of the nonmetal dopant in bandgap reduction, while additional features related to co-doping with nonmetal and noble metal are shown to lead to the expected tailoring of these materials for degradation of various pollutants. To achieve a comprehensive picture of potential dopant pairs, a machine learning model for the prediction of bandgap in doped TiO2 anatase systems based on the graph neural networks is tested, revealing potential pairs of dopants which could provide suitable bandgap values for application with visible light.",
publisher = "Novi Sad : Faculty of Technical Sciences",
journal = "1st DIFENEW International Student Conference – DISC2021 : Book of Abstracts",
title = "Tailoring Titanium Dioxide Nanoparticles for Water Purification Applications",
pages = "15-15",
url = "https://hdl.handle.net/21.15107/rcub_vinar_11284"
}

Dragojlović, M.,& Batalović, K.. (2021). Tailoring Titanium Dioxide Nanoparticles for Water Purification Applications. in 1st DIFENEW International Student Conference – DISC2021 : Book of Abstracts
Novi Sad : Faculty of Technical Sciences., 15-15.
https://hdl.handle.net/21.15107/rcub_vinar_11284

Dragojlović M, Batalović K. Tailoring Titanium Dioxide Nanoparticles for Water Purification Applications. in 1st DIFENEW International Student Conference – DISC2021 : Book of Abstracts. 2021;:15-15.
https://hdl.handle.net/21.15107/rcub_vinar_11284 .

Dragojlović, Milijana, Batalović, Katarina, "Tailoring Titanium Dioxide Nanoparticles for Water Purification Applications" in 1st DIFENEW International Student Conference – DISC2021 : Book of Abstracts (2021):15-15,
https://hdl.handle.net/21.15107/rcub_vinar_11284 .