TY  - CONF
AU  - Batalović, Katarina
AU  - Radaković, Jana
AU  - Paskaš Mamula, Bojana
AU  - Medić-Ilić, Mirjana
AU  - Kuzmanović, Bojana
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/12479
AB  - Hydride formation in metals is a widely studied and applied phenomenon necessary to transition to clean energy solutions and various technological applications. We focus on three perspective applications of these materials, namely near-ambient hydrogen storage, hydrogen storage compressor materials, and alkali metal conversion electrodes, to demonstrate acceleration in the research achieved by utilizing a data-driven approach. Graph neural network was developed using a transfer learning approach from the MEGNet model and data related to the thermodynamics of hydride formation obtained in experimental work. Based on the crystal structure and composition as input features, we apply the MetalHydrideEnth model developed in our previous work to predict hydride formation enthalpy in intermetallic compounds. In this work, we focus on demonstrating how this approach, combined with available crystal information obtained from density functional theory calculations, can be applied for fast and extensive searches of novel metal hydride materials, having in mind the above-listed applications.
PB  - Kragujevac : Institute for Information Technologies, University of Kragujevac
C3  - ICCBIKG 2023 : 2nd International Conference on Chemo and Bioinformatics : Book of Proceedings
T1  - High-throughput screening of novel hydrogen storage materials – ML approach
SP  - 580
EP  - 583
DO  - 10.46793/ICCBI23.580B
ER  - 

@conference{
author = "Batalović, Katarina and Radaković, Jana and Paskaš Mamula, Bojana and Medić-Ilić, Mirjana and Kuzmanović, Bojana",
year = "2023",
abstract = "Hydride formation in metals is a widely studied and applied phenomenon necessary to transition to clean energy solutions and various technological applications. We focus on three perspective applications of these materials, namely near-ambient hydrogen storage, hydrogen storage compressor materials, and alkali metal conversion electrodes, to demonstrate acceleration in the research achieved by utilizing a data-driven approach. Graph neural network was developed using a transfer learning approach from the MEGNet model and data related to the thermodynamics of hydride formation obtained in experimental work. Based on the crystal structure and composition as input features, we apply the MetalHydrideEnth model developed in our previous work to predict hydride formation enthalpy in intermetallic compounds. In this work, we focus on demonstrating how this approach, combined with available crystal information obtained from density functional theory calculations, can be applied for fast and extensive searches of novel metal hydride materials, having in mind the above-listed applications.",
publisher = "Kragujevac : Institute for Information Technologies, University of Kragujevac",
journal = "ICCBIKG 2023 : 2nd International Conference on Chemo and Bioinformatics : Book of Proceedings",
title = "High-throughput screening of novel hydrogen storage materials – ML approach",
pages = "580-583",
doi = "10.46793/ICCBI23.580B"
}

Batalović, K., Radaković, J., Paskaš Mamula, B., Medić-Ilić, M.,& Kuzmanović, B.. (2023). High-throughput screening of novel hydrogen storage materials – ML approach. in ICCBIKG 2023 : 2nd International Conference on Chemo and Bioinformatics : Book of Proceedings
Kragujevac : Institute for Information Technologies, University of Kragujevac., 580-583.
https://doi.org/10.46793/ICCBI23.580B

Batalović K, Radaković J, Paskaš Mamula B, Medić-Ilić M, Kuzmanović B. High-throughput screening of novel hydrogen storage materials – ML approach. in ICCBIKG 2023 : 2nd International Conference on Chemo and Bioinformatics : Book of Proceedings. 2023;:580-583.
doi:10.46793/ICCBI23.580B .

Batalović, Katarina, Radaković, Jana, Paskaš Mamula, Bojana, Medić-Ilić, Mirjana, Kuzmanović, Bojana, "High-throughput screening of novel hydrogen storage materials – ML approach" in ICCBIKG 2023 : 2nd International Conference on Chemo and Bioinformatics : Book of Proceedings (2023):580-583,
https://doi.org/10.46793/ICCBI23.580B . .

TY  - CONF
AU  - Batalović, Katarina
AU  - Kuzmanović, Bojana
AU  - Medić-Ilić, Mirjana
AU  - Paskaš Mamula, Bojana
AU  - Radaković, Jana
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/12478
AB  - Aiming for the increased utilization of renewable energy and a decrease in carbon footprint, electrochemical energy conversion plays a vital role in many applications. Improvements in battery materials aim for cheaper and safer systems, including all-solid-state batteries. Due to the high theoretical capacity and suitable working potential, the conversion reaction of metal hydrides is demonstrated as a valuable solution for negative electrodes in both standard and all-solid-state Li-ion batteries. Relying on the same principle of conversion reaction, applicability for Na-ion batteries is in the early stage of the investigation. In this work, we demonstrate the relevance of the developed deep-learning model for the fast screening of potential anode materials based on the stability of the metal hydrides. Relying on the structural features of various metal alloys obtained using density functional theory calculations, we predict equilibrium electrode potential for both Li-ion and Na-ion batteries. From the initial dataset of over 5000 intermetallic compounds, we discuss ten selected compositions for both applications, focusing on the stability of alloys and additional criteria (such as weight, price, etc.). In addition to proposing promising compositions for future experimental investigation, this work demonstrates the advantages of developing and utilizing artificial intelligence tools for property prediction and fast assessment of the vast combinatorial space of metal alloys.
C3  - TICMET23 : the 5th international conference of materials and engineering technology : Proceeding Book
T1  - Metal Hydride Conversion Anodes for Alkali-Ion Batteries – A Machine Learning Perspective
SP  - 229
EP  - 234
UR  - https://hdl.handle.net/21.15107/rcub_vinar_12478
ER  - 

@conference{
author = "Batalović, Katarina and Kuzmanović, Bojana and Medić-Ilić, Mirjana and Paskaš Mamula, Bojana and Radaković, Jana",
year = "2023",
abstract = "Aiming for the increased utilization of renewable energy and a decrease in carbon footprint, electrochemical energy conversion plays a vital role in many applications. Improvements in battery materials aim for cheaper and safer systems, including all-solid-state batteries. Due to the high theoretical capacity and suitable working potential, the conversion reaction of metal hydrides is demonstrated as a valuable solution for negative electrodes in both standard and all-solid-state Li-ion batteries. Relying on the same principle of conversion reaction, applicability for Na-ion batteries is in the early stage of the investigation. In this work, we demonstrate the relevance of the developed deep-learning model for the fast screening of potential anode materials based on the stability of the metal hydrides. Relying on the structural features of various metal alloys obtained using density functional theory calculations, we predict equilibrium electrode potential for both Li-ion and Na-ion batteries. From the initial dataset of over 5000 intermetallic compounds, we discuss ten selected compositions for both applications, focusing on the stability of alloys and additional criteria (such as weight, price, etc.). In addition to proposing promising compositions for future experimental investigation, this work demonstrates the advantages of developing and utilizing artificial intelligence tools for property prediction and fast assessment of the vast combinatorial space of metal alloys.",
journal = "TICMET23 : the 5th international conference of materials and engineering technology : Proceeding Book",
title = "Metal Hydride Conversion Anodes for Alkali-Ion Batteries – A Machine Learning Perspective",
pages = "229-234",
url = "https://hdl.handle.net/21.15107/rcub_vinar_12478"
}

Batalović, K., Kuzmanović, B., Medić-Ilić, M., Paskaš Mamula, B.,& Radaković, J.. (2023). Metal Hydride Conversion Anodes for Alkali-Ion Batteries – A Machine Learning Perspective. in TICMET23 : the 5th international conference of materials and engineering technology : Proceeding Book, 229-234.
https://hdl.handle.net/21.15107/rcub_vinar_12478

Batalović K, Kuzmanović B, Medić-Ilić M, Paskaš Mamula B, Radaković J. Metal Hydride Conversion Anodes for Alkali-Ion Batteries – A Machine Learning Perspective. in TICMET23 : the 5th international conference of materials and engineering technology : Proceeding Book. 2023;:229-234.
https://hdl.handle.net/21.15107/rcub_vinar_12478 .

Batalović, Katarina, Kuzmanović, Bojana, Medić-Ilić, Mirjana, Paskaš Mamula, Bojana, Radaković, Jana, "Metal Hydride Conversion Anodes for Alkali-Ion Batteries – A Machine Learning Perspective" in TICMET23 : the 5th international conference of materials and engineering technology : Proceeding Book (2023):229-234,
https://hdl.handle.net/21.15107/rcub_vinar_12478 .

TY  - CONF
AU  - Batalović, Katarina
AU  - Medić Ilić, Mirjana
AU  - Kuzmanović, Bojana
AU  - Paskaš Mamula, Bojana
AU  - Radaković, Jana
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11243
AB  - The development of novel materials is seen as the key approach to improvements in the performance of Li-ion batteries. Recently, conversion-type electrodes have been demonstrated to improve battery capacity and energy density. Metal hydrides are considered promising anode materials, while some hydride materials are also considered solid ionic conductors. In this research, we rely on the machine learning approach to predict the properties of novel anode materials depending on hydride conversion reactions. We limit our search to Mg-containing intermetallic compounds and screen a vast database of optimized crystal structures obtained using density functional theory calculations. The composition and crystal structure of selected metals/intermetallics are input for a graph neural network-based machine learning model to predict hydride formation enthalpy and equilibrium electrode potential vs. Li+ /Li0 . Among 245 intermetallic compounds found to be satisfactory as anode materials, we particularly discuss La-Mg-X intermetallics. The work demonstrates the advantages of combining artificial intelligence tools and theoretical approaches with experimental results for property prediction and fast screening of vast combinatorial space.
AB  - Brojna istraživanja usmerena su na razvoj novih materijala kao ključnog pristupa u poboljšanju performansi litijum-jonskih baterija. Poslednjih godina posebno se ispituju konverzione elektrode koje omogućavaju veće kapacitete i gustine energija. Posebno, metalni hidridi se ispituju kao pogodni materijali za anode konverzionog tipa, dok se takođe neki hidridi ispituju i kao pogodni jonski provodnici. U ovom radu koristimo modele mašinskog učenja za predviđanje osobina novih anodnih materijala, oslanjajući se na reakcije konverzije hidrida. Pretraga novih intermetalnih jedinjenja ograničana je na one koji sadrže magnezijum, a kao izvor podataka korišćene su dostupne baze kristalnih struktura oprimizovanih proračunima zasnovanim na teoriji funkcionala gustine. Sastav i kristalna struktura odabranih metala/intermetalnih jedinjenja korišćeni su kao ulazni podaci za model mašinskog učenja zasnovan na graf neuronskim mrežama. Na taj način predviđene su entalpije formiranja hidrida i ravnotežni elektrodni potencijali u odnosu na Li+/Li0. Od 245 intermetalnih jedinjenja koja zadovoljavaju uslov za anodni materijal izdvojena su i diskutovana ternarna jedinjenja La-Mg-X. Ovaj rad pokazuje prednost kombinovanja alata veštačke inteligencije i teorijskih pristupa sa eksperimentalnim radom u cilju predviđanja osobina novih materijala i brze pretrage velikog prostora mogućih intermetalnih jedinjenja.
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  - Machine learning assisted screening of materials for Li-ion batteries
T1  - Razvoj materijala za litijum-jonske baterije korišćenjem mašinskog učenja
SP  - 65
EP  - 70
UR  - https://hdl.handle.net/21.15107/rcub_vinar_11243
ER  - 

@conference{
author = "Batalović, Katarina and Medić Ilić, Mirjana and Kuzmanović, Bojana and Paskaš Mamula, Bojana and Radaković, Jana",
year = "2023",
abstract = "The development of novel materials is seen as the key approach to improvements in the performance of Li-ion batteries. Recently, conversion-type electrodes have been demonstrated to improve battery capacity and energy density. Metal hydrides are considered promising anode materials, while some hydride materials are also considered solid ionic conductors. In this research, we rely on the machine learning approach to predict the properties of novel anode materials depending on hydride conversion reactions. We limit our search to Mg-containing intermetallic compounds and screen a vast database of optimized crystal structures obtained using density functional theory calculations. The composition and crystal structure of selected metals/intermetallics are input for a graph neural network-based machine learning model to predict hydride formation enthalpy and equilibrium electrode potential vs. Li+ /Li0 . Among 245 intermetallic compounds found to be satisfactory as anode materials, we particularly discuss La-Mg-X intermetallics. The work demonstrates the advantages of combining artificial intelligence tools and theoretical approaches with experimental results for property prediction and fast screening of vast combinatorial space., Brojna istraživanja usmerena su na razvoj novih materijala kao ključnog pristupa u poboljšanju performansi litijum-jonskih baterija. Poslednjih godina posebno se ispituju konverzione elektrode koje omogućavaju veće kapacitete i gustine energija. Posebno, metalni hidridi se ispituju kao pogodni materijali za anode konverzionog tipa, dok se takođe neki hidridi ispituju i kao pogodni jonski provodnici. U ovom radu koristimo modele mašinskog učenja za predviđanje osobina novih anodnih materijala, oslanjajući se na reakcije konverzije hidrida. Pretraga novih intermetalnih jedinjenja ograničana je na one koji sadrže magnezijum, a kao izvor podataka korišćene su dostupne baze kristalnih struktura oprimizovanih proračunima zasnovanim na teoriji funkcionala gustine. Sastav i kristalna struktura odabranih metala/intermetalnih jedinjenja korišćeni su kao ulazni podaci za model mašinskog učenja zasnovan na graf neuronskim mrežama. Na taj način predviđene su entalpije formiranja hidrida i ravnotežni elektrodni potencijali u odnosu na Li+/Li0. Od 245 intermetalnih jedinjenja koja zadovoljavaju uslov za anodni materijal izdvojena su i diskutovana ternarna jedinjenja La-Mg-X. Ovaj rad pokazuje prednost kombinovanja alata veštačke inteligencije i teorijskih pristupa sa eksperimentalnim radom u cilju predviđanja osobina novih materijala i brze pretrage velikog prostora mogućih intermetalnih jedinjenja.",
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 = "Machine learning assisted screening of materials for Li-ion batteries, Razvoj materijala za litijum-jonske baterije korišćenjem mašinskog učenja",
pages = "65-70",
url = "https://hdl.handle.net/21.15107/rcub_vinar_11243"
}

Batalović, K., Medić Ilić, M., Kuzmanović, B., Paskaš Mamula, B.,& Radaković, J.. (2023). Machine learning assisted screening of materials for Li-ion batteries. in XXIV YuCorr International Conference : Proceedings
Beograd : Serbian Society of Corrosion and Materials Protection UISKOZAM = Udruženje inženjera Srbije za koroziju i zaštitu materijala UISKOZAM., 65-70.
https://hdl.handle.net/21.15107/rcub_vinar_11243

Batalović K, Medić Ilić M, Kuzmanović B, Paskaš Mamula B, Radaković J. Machine learning assisted screening of materials for Li-ion batteries. in XXIV YuCorr International Conference : Proceedings. 2023;:65-70.
https://hdl.handle.net/21.15107/rcub_vinar_11243 .

Batalović, Katarina, Medić Ilić, Mirjana, Kuzmanović, Bojana, Paskaš Mamula, Bojana, Radaković, Jana, "Machine learning assisted screening of materials for Li-ion batteries" in XXIV YuCorr International Conference : Proceedings (2023):65-70,
https://hdl.handle.net/21.15107/rcub_vinar_11243 .

TY  - JOUR
AU  - Batalović, Katarina
AU  - Radaković, Jana
AU  - Kuzmanović, Bojana
AU  - Medić-Ilić, Mirjana
AU  - Paskaš Mamula, Bojana
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11062
AB  - The development of novel materials for hydrogen storage and conversion applications is expected to facilitate the transition to clean energy. In particular, near-ambient hydrogen storage, thermal energy storage, and lithium conversion electrodes are selected in this study as the applications for which the development of novel Mg-containing materials is of great importance. We utilize a machine learning model, based on the graph neural network, developed for predicting hydride formation enthalpy in intermetallic compounds, to perform high-throughput screening based on the atomic composition and crystal structure of the starting intermetallic compounds. Trends and structure-property relations are discussed, as well as the possibilities for tailoring the stability of Mg-containing hydrides by alloying. For 636 compounds identified as stable by DFT calculations, we predict hydride formation enthalpy and equilibrium potential of metal hydride conversion electrode for Li-ion batteries. Based on the predicted enthalpy of hydride formation, 32 intermetallics are identified as suitable for near-ambient hydrogen storage applications. Among them, MgBe13, seen as a promising material to achieve a high gravimetric density of hydrogen, is additionally studied using DFT. Further investigation of the Na-Mg-Al alloys is proposed as a good route in the search for new thermal energy storage materials. Binary Mg-containing intermetallics are discussed as conversion-type negative electrodes in Li-ion batteries.
T2  - Journal of Energy Storage
T1  - Machine learning-based high-throughput screening of Mg-containing alloys for hydrogen storage and energy conversion applications
VL  - 68
SP  - 107720
DO  - 10.1016/j.est.2023.107720
ER  - 

@article{
author = "Batalović, Katarina and Radaković, Jana and Kuzmanović, Bojana and Medić-Ilić, Mirjana and Paskaš Mamula, Bojana",
year = "2023",
abstract = "The development of novel materials for hydrogen storage and conversion applications is expected to facilitate the transition to clean energy. In particular, near-ambient hydrogen storage, thermal energy storage, and lithium conversion electrodes are selected in this study as the applications for which the development of novel Mg-containing materials is of great importance. We utilize a machine learning model, based on the graph neural network, developed for predicting hydride formation enthalpy in intermetallic compounds, to perform high-throughput screening based on the atomic composition and crystal structure of the starting intermetallic compounds. Trends and structure-property relations are discussed, as well as the possibilities for tailoring the stability of Mg-containing hydrides by alloying. For 636 compounds identified as stable by DFT calculations, we predict hydride formation enthalpy and equilibrium potential of metal hydride conversion electrode for Li-ion batteries. Based on the predicted enthalpy of hydride formation, 32 intermetallics are identified as suitable for near-ambient hydrogen storage applications. Among them, MgBe13, seen as a promising material to achieve a high gravimetric density of hydrogen, is additionally studied using DFT. Further investigation of the Na-Mg-Al alloys is proposed as a good route in the search for new thermal energy storage materials. Binary Mg-containing intermetallics are discussed as conversion-type negative electrodes in Li-ion batteries.",
journal = "Journal of Energy Storage",
title = "Machine learning-based high-throughput screening of Mg-containing alloys for hydrogen storage and energy conversion applications",
volume = "68",
pages = "107720",
doi = "10.1016/j.est.2023.107720"
}

Batalović, K., Radaković, J., Kuzmanović, B., Medić-Ilić, M.,& Paskaš Mamula, B.. (2023). Machine learning-based high-throughput screening of Mg-containing alloys for hydrogen storage and energy conversion applications. in Journal of Energy Storage, 68, 107720.
https://doi.org/10.1016/j.est.2023.107720

Batalović K, Radaković J, Kuzmanović B, Medić-Ilić M, Paskaš Mamula B. Machine learning-based high-throughput screening of Mg-containing alloys for hydrogen storage and energy conversion applications. in Journal of Energy Storage. 2023;68:107720.
doi:10.1016/j.est.2023.107720 .

Batalović, Katarina, Radaković, Jana, Kuzmanović, Bojana, Medić-Ilić, Mirjana, Paskaš Mamula, Bojana, "Machine learning-based high-throughput screening of Mg-containing alloys for hydrogen storage and energy conversion applications" in Journal of Energy Storage, 68 (2023):107720,
https://doi.org/10.1016/j.est.2023.107720 . .

TY  - JOUR
AU  - Sunbul, Sefa Emre
AU  - Icin, Kursat
AU  - Paskaš Mamula, Bojana
AU  - Radaković, Jana
AU  - Ozturk, Sultan
AU  - Batalović, Katarina
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10703
AB  - The formation of the Ti substituted Mg2Ni alloys, a promising hydrogen storage material for various applications is studied in detail. Mg1.95Ti0.05Ni alloy and ribbons are successfully prepared by vacuum arc melting and melt spinning methods. The phases, microstructures, and thermal behavior of the alloys and ribbons are characterized by XRD, SEM, TEM, DTA/TG. Sievert-type apparatus is used to study hydrogen sorption properties. Apart from the dominant Mg2Ni phase, the formation of MgNi2, Mg, and Ni3Ti phases is seen in both Mg1·95Ti0·05Ni alloy and ribbons. During the initial three cycles, Mg1·95Ti0·05Ni ribbons showed 2 wt % hydrogen storage capacity. To explain the atomic-scale influence of Ti dopant in the studied alloys and hydrides, FP(L)APW + lo method based on Density Functional Theory (DFT) is applied to Mg2-xTixNi (x = 0.25 and 0.5) alloys and Mg2-xTixNiH4 (x = 0.25 and 0.5) hydrides. An increase in the Ti dopant on the Mg site leads to the hydrides destabilization. Bader's charge density topology analysis provides insight into the charge transfer and bonding between the constituent atoms.
T2  - International Journal of Hydrogen Energy
T1  - Theoretical and experimental study of the titanium substituted Mg2-xTixNi alloys and Mg2-xTixNiH4 hydrides
DO  - 10.1016/j.ijhydene.2023.01.323
ER  - 

@article{
author = "Sunbul, Sefa Emre and Icin, Kursat and Paskaš Mamula, Bojana and Radaković, Jana and Ozturk, Sultan and Batalović, Katarina",
year = "2023",
abstract = "The formation of the Ti substituted Mg2Ni alloys, a promising hydrogen storage material for various applications is studied in detail. Mg1.95Ti0.05Ni alloy and ribbons are successfully prepared by vacuum arc melting and melt spinning methods. The phases, microstructures, and thermal behavior of the alloys and ribbons are characterized by XRD, SEM, TEM, DTA/TG. Sievert-type apparatus is used to study hydrogen sorption properties. Apart from the dominant Mg2Ni phase, the formation of MgNi2, Mg, and Ni3Ti phases is seen in both Mg1·95Ti0·05Ni alloy and ribbons. During the initial three cycles, Mg1·95Ti0·05Ni ribbons showed 2 wt % hydrogen storage capacity. To explain the atomic-scale influence of Ti dopant in the studied alloys and hydrides, FP(L)APW + lo method based on Density Functional Theory (DFT) is applied to Mg2-xTixNi (x = 0.25 and 0.5) alloys and Mg2-xTixNiH4 (x = 0.25 and 0.5) hydrides. An increase in the Ti dopant on the Mg site leads to the hydrides destabilization. Bader's charge density topology analysis provides insight into the charge transfer and bonding between the constituent atoms.",
journal = "International Journal of Hydrogen Energy",
title = "Theoretical and experimental study of the titanium substituted Mg2-xTixNi alloys and Mg2-xTixNiH4 hydrides",
doi = "10.1016/j.ijhydene.2023.01.323"
}

Sunbul, S. E., Icin, K., Paskaš Mamula, B., Radaković, J., Ozturk, S.,& Batalović, K.. (2023). Theoretical and experimental study of the titanium substituted Mg2-xTixNi alloys and Mg2-xTixNiH4 hydrides. in International Journal of Hydrogen Energy.
https://doi.org/10.1016/j.ijhydene.2023.01.323

Sunbul SE, Icin K, Paskaš Mamula B, Radaković J, Ozturk S, Batalović K. Theoretical and experimental study of the titanium substituted Mg2-xTixNi alloys and Mg2-xTixNiH4 hydrides. in International Journal of Hydrogen Energy. 2023;.
doi:10.1016/j.ijhydene.2023.01.323 .

Sunbul, Sefa Emre, Icin, Kursat, Paskaš Mamula, Bojana, Radaković, Jana, Ozturk, Sultan, Batalović, Katarina, "Theoretical and experimental study of the titanium substituted Mg2-xTixNi alloys and Mg2-xTixNiH4 hydrides" in International Journal of Hydrogen Energy (2023),
https://doi.org/10.1016/j.ijhydene.2023.01.323 . .

TY  - CONF
AU  - Batalović, Katarina
AU  - Paskaš Mamula, Bojana
AU  - Radaković, Jana
AU  - Medić Ilić, Mirjana
AU  - Kuzmanović, Bojana
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11291
AB  - Clean energy solutions rely on various hydride materials, for both hydrogen storage and hydrogen production. In our work, we address the possibility of tuning the properties of the most attractive hydrides: Mg-based hydrides, AlH3, and NaBH4, by doping. [...]
C3  - mESC-IS 2022 : 6th International Symposium on Materials for Energy Storage and Conversion : book of abstracts
T1  - Metal hydrides by design – insights from DFT and data science
SP  - 14
EP  - 14
UR  - https://hdl.handle.net/21.15107/rcub_vinar_11291
ER  - 

@conference{
author = "Batalović, Katarina and Paskaš Mamula, Bojana and Radaković, Jana and Medić Ilić, Mirjana and Kuzmanović, Bojana",
year = "2022",
abstract = "Clean energy solutions rely on various hydride materials, for both hydrogen storage and hydrogen production. In our work, we address the possibility of tuning the properties of the most attractive hydrides: Mg-based hydrides, AlH3, and NaBH4, by doping. [...]",
journal = "mESC-IS 2022 : 6th International Symposium on Materials for Energy Storage and Conversion : book of abstracts",
title = "Metal hydrides by design – insights from DFT and data science",
pages = "14-14",
url = "https://hdl.handle.net/21.15107/rcub_vinar_11291"
}

Batalović, K., Paskaš Mamula, B., Radaković, J., Medić Ilić, M.,& Kuzmanović, B.. (2022). Metal hydrides by design – insights from DFT and data science. in mESC-IS 2022 : 6th International Symposium on Materials for Energy Storage and Conversion : book of abstracts, 14-14.
https://hdl.handle.net/21.15107/rcub_vinar_11291

Batalović K, Paskaš Mamula B, Radaković J, Medić Ilić M, Kuzmanović B. Metal hydrides by design – insights from DFT and data science. in mESC-IS 2022 : 6th International Symposium on Materials for Energy Storage and Conversion : book of abstracts. 2022;:14-14.
https://hdl.handle.net/21.15107/rcub_vinar_11291 .

Batalović, Katarina, Paskaš Mamula, Bojana, Radaković, Jana, Medić Ilić, Mirjana, Kuzmanović, Bojana, "Metal hydrides by design – insights from DFT and data science" in mESC-IS 2022 : 6th International Symposium on Materials for Energy Storage and Conversion : book of abstracts (2022):14-14,
https://hdl.handle.net/21.15107/rcub_vinar_11291 .

TY  - CONF
AU  - Batalović, Katarina
AU  - Radaković, Jana
AU  - Kuzmanović, Bojana
AU  - Medić-Ilić, Mirjana
AU  - Paskaš Mamula, Bojana
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11287
AB  - Hydrogen absorption/desorption is one of the key processes underlying many clean energy applications, such as thermal energy storage, hydrogen storage, hydrogen compression, and nickel-metal hydride batteries. For all those applications fast and reliable characterization of new materials, and in particular, information regarding energetics of hydride formation reaction is of main interest. In the last decades, DFT (density functional theory) approach showed good predictive potential for the ground state properties and calculation of hydride formation energies. Recently, MEGNet implementation of graph neural networks showed promising results for fast and reliable prediction of formation energies for molecules and crystals. Here, we consider the development of a machine learning model based on the available DFT predicted structures and experimentally measured hydride formation enthalpies. The proposed model is capable to predict hydride formation behavior for a wide variety of intermetallic compounds and distinguish the behavior of the polymorphs. In particular, based only on the crystal structure of the starting intermetallic compound, we were able to predict hydride formation enthalpy with accuracy comparable to DFT calculated values. Further, we demonstrate the application of this model for proposing new materials in Mg-Ni-M compound space with the desired enthalpy for hydrogen storage.
PB  - Belgrade : Faculty of Physical Chemistry, University of Belgrade
C3  - COIN2022 - Contemporary Batteries and Supercapacitors - International Symposium : Program and Book of Abstracts
T1  - Data-driven Design of New Mg-based Hydride Materials – A Synergy of Experiments and DFT
SP  - 49
EP  - 49
UR  - https://hdl.handle.net/21.15107/rcub_vinar_11287
ER  - 

@conference{
author = "Batalović, Katarina and Radaković, Jana and Kuzmanović, Bojana and Medić-Ilić, Mirjana and Paskaš Mamula, Bojana",
year = "2022",
abstract = "Hydrogen absorption/desorption is one of the key processes underlying many clean energy applications, such as thermal energy storage, hydrogen storage, hydrogen compression, and nickel-metal hydride batteries. For all those applications fast and reliable characterization of new materials, and in particular, information regarding energetics of hydride formation reaction is of main interest. In the last decades, DFT (density functional theory) approach showed good predictive potential for the ground state properties and calculation of hydride formation energies. Recently, MEGNet implementation of graph neural networks showed promising results for fast and reliable prediction of formation energies for molecules and crystals. Here, we consider the development of a machine learning model based on the available DFT predicted structures and experimentally measured hydride formation enthalpies. The proposed model is capable to predict hydride formation behavior for a wide variety of intermetallic compounds and distinguish the behavior of the polymorphs. In particular, based only on the crystal structure of the starting intermetallic compound, we were able to predict hydride formation enthalpy with accuracy comparable to DFT calculated values. Further, we demonstrate the application of this model for proposing new materials in Mg-Ni-M compound space with the desired enthalpy for hydrogen storage.",
publisher = "Belgrade : Faculty of Physical Chemistry, University of Belgrade",
journal = "COIN2022 - Contemporary Batteries and Supercapacitors - International Symposium : Program and Book of Abstracts",
title = "Data-driven Design of New Mg-based Hydride Materials – A Synergy of Experiments and DFT",
pages = "49-49",
url = "https://hdl.handle.net/21.15107/rcub_vinar_11287"
}

Batalović, K., Radaković, J., Kuzmanović, B., Medić-Ilić, M.,& Paskaš Mamula, B.. (2022). Data-driven Design of New Mg-based Hydride Materials – A Synergy of Experiments and DFT. in COIN2022 - Contemporary Batteries and Supercapacitors - International Symposium : Program and Book of Abstracts
Belgrade : Faculty of Physical Chemistry, University of Belgrade., 49-49.
https://hdl.handle.net/21.15107/rcub_vinar_11287

Batalović K, Radaković J, Kuzmanović B, Medić-Ilić M, Paskaš Mamula B. Data-driven Design of New Mg-based Hydride Materials – A Synergy of Experiments and DFT. in COIN2022 - Contemporary Batteries and Supercapacitors - International Symposium : Program and Book of Abstracts. 2022;:49-49.
https://hdl.handle.net/21.15107/rcub_vinar_11287 .

Batalović, Katarina, Radaković, Jana, Kuzmanović, Bojana, Medić-Ilić, Mirjana, Paskaš Mamula, Bojana, "Data-driven Design of New Mg-based Hydride Materials – A Synergy of Experiments and DFT" in COIN2022 - Contemporary Batteries and Supercapacitors - International Symposium : Program and Book of Abstracts (2022):49-49,
https://hdl.handle.net/21.15107/rcub_vinar_11287 .

TY  - JOUR
AU  - Batalović, Katarina
AU  - Radaković, Jana
AU  - Paskaš Mamula, Bojana
AU  - Kuzmanović, Bojana
AU  - Medić-Ilić, Mirjana
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10348
AB  - Theoretical tools or structure-property relations that enable the prediction of metal hydrides are of enormous interest in developing new hydrogen storage materials. Density functional theory (DFT) is one such approach that provides accurate hydride formation energies, which, if complemented with vibrational zero-point energy and other contributions, provides accurate hydride formation enthalpies. However, this approach is time consuming and, therefore, often avoided, hindering the modeling of experimental behavior. The recent implementation of graph neural networks (GNN) in materials science enables fast prediction of crystal formation energy with a DFT accuracy. Starting from the MatErials Graph Network (MEGNet), transfer learning is applied to develop a model for predicting hydride formation enthalpy based on the crystal structure of the starting intermetallic. Excellent accuracy is achieved for Mg-containing alloys, allowing the screening of the Mg-Ni-M ternary intermetallics. In addition, data containing matching experimental properties and crystal structure of metal hydrides are provided, enabling future development.
T2  - Advanced Theory and Simulations
T1  - Predicting the Heat of Hydride Formation by Graph Neural Network - Exploring the Structure-Property Relation for Metal Hydrides
VL  - 5
IS  - 9
SP  - 2200293
DO  - 10.1002/adts.202200293
ER  - 

@article{
author = "Batalović, Katarina and Radaković, Jana and Paskaš Mamula, Bojana and Kuzmanović, Bojana and Medić-Ilić, Mirjana",
year = "2022",
abstract = "Theoretical tools or structure-property relations that enable the prediction of metal hydrides are of enormous interest in developing new hydrogen storage materials. Density functional theory (DFT) is one such approach that provides accurate hydride formation energies, which, if complemented with vibrational zero-point energy and other contributions, provides accurate hydride formation enthalpies. However, this approach is time consuming and, therefore, often avoided, hindering the modeling of experimental behavior. The recent implementation of graph neural networks (GNN) in materials science enables fast prediction of crystal formation energy with a DFT accuracy. Starting from the MatErials Graph Network (MEGNet), transfer learning is applied to develop a model for predicting hydride formation enthalpy based on the crystal structure of the starting intermetallic. Excellent accuracy is achieved for Mg-containing alloys, allowing the screening of the Mg-Ni-M ternary intermetallics. In addition, data containing matching experimental properties and crystal structure of metal hydrides are provided, enabling future development.",
journal = "Advanced Theory and Simulations",
title = "Predicting the Heat of Hydride Formation by Graph Neural Network - Exploring the Structure-Property Relation for Metal Hydrides",
volume = "5",
number = "9",
pages = "2200293",
doi = "10.1002/adts.202200293"
}

Batalović, K., Radaković, J., Paskaš Mamula, B., Kuzmanović, B.,& Medić-Ilić, M.. (2022). Predicting the Heat of Hydride Formation by Graph Neural Network - Exploring the Structure-Property Relation for Metal Hydrides. in Advanced Theory and Simulations, 5(9), 2200293.
https://doi.org/10.1002/adts.202200293

Batalović K, Radaković J, Paskaš Mamula B, Kuzmanović B, Medić-Ilić M. Predicting the Heat of Hydride Formation by Graph Neural Network - Exploring the Structure-Property Relation for Metal Hydrides. in Advanced Theory and Simulations. 2022;5(9):2200293.
doi:10.1002/adts.202200293 .

Batalović, Katarina, Radaković, Jana, Paskaš Mamula, Bojana, Kuzmanović, Bojana, Medić-Ilić, Mirjana, "Predicting the Heat of Hydride Formation by Graph Neural Network - Exploring the Structure-Property Relation for Metal Hydrides" in Advanced Theory and Simulations, 5, no. 9 (2022):2200293,
https://doi.org/10.1002/adts.202200293 . .

TY  - DATA
AU  - Batalović, Katarina
AU  - Radaković, Jana
AU  - Kuzmanović, Bojana
AU  - Medić Ilić, Mirjana
AU  - Paskaš Mamula, Bojana
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11282
AB  - Database linking crystal structure, Materials project id, and experimental enthalpy of hydride formation in various metals/intermetallics. Information for the source of the experimental value is provided, along with DOI where available. Also, data is labeled according to data_set value, where 1 labels data points used in training, 2 labels data points used for validation, and 3 are data points used in the test. Data_set=0 are data points not used in model development. In addition, the model and scaler are provided. More details can be found in K.Batalovic et al., 'Predicting heat of hydride formation by the graph neural network – exploring structure-property relation for metal hydrides '.
T2  - Mendeley Data
T1  - MetalHydrideEnth
DO  - 10.17632/4tpmdzxtf6.1
ER  - 

@misc{
author = "Batalović, Katarina and Radaković, Jana and Kuzmanović, Bojana and Medić Ilić, Mirjana and Paskaš Mamula, Bojana",
year = "2022",
abstract = "Database linking crystal structure, Materials project id, and experimental enthalpy of hydride formation in various metals/intermetallics. Information for the source of the experimental value is provided, along with DOI where available. Also, data is labeled according to data_set value, where 1 labels data points used in training, 2 labels data points used for validation, and 3 are data points used in the test. Data_set=0 are data points not used in model development. In addition, the model and scaler are provided. More details can be found in K.Batalovic et al., 'Predicting heat of hydride formation by the graph neural network – exploring structure-property relation for metal hydrides '.",
journal = "Mendeley Data",
title = "MetalHydrideEnth",
doi = "10.17632/4tpmdzxtf6.1"
}

Batalović, K., Radaković, J., Kuzmanović, B., Medić Ilić, M.,& Paskaš Mamula, B.. (2022). MetalHydrideEnth. in Mendeley Data.
https://doi.org/10.17632/4tpmdzxtf6.1

Batalović K, Radaković J, Kuzmanović B, Medić Ilić M, Paskaš Mamula B. MetalHydrideEnth. in Mendeley Data. 2022;.
doi:10.17632/4tpmdzxtf6.1 .

Batalović, Katarina, Radaković, Jana, Kuzmanović, Bojana, Medić Ilić, Mirjana, Paskaš Mamula, Bojana, "MetalHydrideEnth" in Mendeley Data (2022),
https://doi.org/10.17632/4tpmdzxtf6.1 . .

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  - Medić Ilić, Mirjana
AU  - Paskaš Mamula, Bojana
AU  - Kuzmanović, Bojana
AU  - Radaković, Jana
AU  - Novaković, Nikola
AU  - Mitrović, Anđela
AU  - Grbović Novaković, Jasmina
PY  - 2021
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11305
PB  - Zagreb : "Ruđer Bošković" Institute
C3  - Solid-State Science & Research 2021 : Book of Abstracts and Program
C3  - Solid-State Science & Research Meeting
T1  - Improvement of Hydrogen Storage Properties of MgH2 by NaNH2 addition
SP  - 69
EP  - 69
EP  - 
UR  - https://hdl.handle.net/21.15107/rcub_vinar_11305
ER  - 

@conference{
author = "Medić Ilić, Mirjana and Paskaš Mamula, Bojana and Kuzmanović, Bojana and Radaković, Jana and Novaković, Nikola and Mitrović, Anđela and Grbović Novaković, Jasmina",
year = "2021",
publisher = "Zagreb : "Ruđer Bošković" Institute",
journal = "Solid-State Science & Research 2021 : Book of Abstracts and Program, Solid-State Science & Research Meeting",
title = "Improvement of Hydrogen Storage Properties of MgH2 by NaNH2 addition",
pages = "69-69-",
url = "https://hdl.handle.net/21.15107/rcub_vinar_11305"
}

Medić Ilić, M., Paskaš Mamula, B., Kuzmanović, B., Radaković, J., Novaković, N., Mitrović, A.,& Grbović Novaković, J.. (2021). Improvement of Hydrogen Storage Properties of MgH2 by NaNH2 addition. in Solid-State Science & Research 2021 : Book of Abstracts and Program
Zagreb : "Ruđer Bošković" Institute., 69-69.
https://hdl.handle.net/21.15107/rcub_vinar_11305

Medić Ilić M, Paskaš Mamula B, Kuzmanović B, Radaković J, Novaković N, Mitrović A, Grbović Novaković J. Improvement of Hydrogen Storage Properties of MgH2 by NaNH2 addition. in Solid-State Science & Research 2021 : Book of Abstracts and Program. 2021;:69-69.
https://hdl.handle.net/21.15107/rcub_vinar_11305 .

Medić Ilić, Mirjana, Paskaš Mamula, Bojana, Kuzmanović, Bojana, Radaković, Jana, Novaković, Nikola, Mitrović, Anđela, Grbović Novaković, Jasmina, "Improvement of Hydrogen Storage Properties of MgH2 by NaNH2 addition" in Solid-State Science & Research 2021 : Book of Abstracts and Program (2021):69-69,
https://hdl.handle.net/21.15107/rcub_vinar_11305 .

TY  - CONF
AU  - Batalović, Katarina
AU  - Radaković, Jana
AU  - Paskaš Mamula, Bojana
PY  - 2021
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11289
AB  - Accurate prediction of reversible metal hydride formation enthalpy is one of the key requirements for a rapid design of new hydrogen storage and nickel-metal-hydride battery materials. In the last decades, DFT (density functional theory) approach showed good predictive potential for the ground state properties and accurate energies of hydride formation. However, calculating zero-point energy and temperature contributions in addition to 0K formation energy is computationally and time-consuming and therefore often avoided, hindering modelling of experimental behaviour. Recently reported approach for universal machine learning in materials science based on a MatErials Graph Network (MEGNet), an implementation of DeepMind's graph networks, demonstrated very low prediction errors in a broad array of properties in both molecules and crystals, enabling hydride formation energy prediction with a DFT accuracy. In our work, we consider applications of this approach to the wide screening of potential dopants in reversible metal hydride materials, as well as the potential of transfer learning for the universal machine-learning model capable of addressing all contributions to hydrogen formation behaviour. Prediction of the formation energies for the Mg and Ni containing intermetallic hydrides, as well as the influence of various dopants, provides guide to the contribution of chemical nature and local structure to the destabilization of these hydrides.
C3  - CYSENI 2021 - 17th International Conference of Young Scientists on Energy and Natural Sciences Issues : Proceedings
T1  - Property Prediction Using Machine Learning – A Case Study of Metal Hydrides
SP  - 402
EP  - 412
UR  - https://hdl.handle.net/21.15107/rcub_vinar_11289
ER  - 

@conference{
author = "Batalović, Katarina and Radaković, Jana and Paskaš Mamula, Bojana",
year = "2021",
abstract = "Accurate prediction of reversible metal hydride formation enthalpy is one of the key requirements for a rapid design of new hydrogen storage and nickel-metal-hydride battery materials. In the last decades, DFT (density functional theory) approach showed good predictive potential for the ground state properties and accurate energies of hydride formation. However, calculating zero-point energy and temperature contributions in addition to 0K formation energy is computationally and time-consuming and therefore often avoided, hindering modelling of experimental behaviour. Recently reported approach for universal machine learning in materials science based on a MatErials Graph Network (MEGNet), an implementation of DeepMind's graph networks, demonstrated very low prediction errors in a broad array of properties in both molecules and crystals, enabling hydride formation energy prediction with a DFT accuracy. In our work, we consider applications of this approach to the wide screening of potential dopants in reversible metal hydride materials, as well as the potential of transfer learning for the universal machine-learning model capable of addressing all contributions to hydrogen formation behaviour. Prediction of the formation energies for the Mg and Ni containing intermetallic hydrides, as well as the influence of various dopants, provides guide to the contribution of chemical nature and local structure to the destabilization of these hydrides.",
journal = "CYSENI 2021 - 17th International Conference of Young Scientists on Energy and Natural Sciences Issues : Proceedings",
title = "Property Prediction Using Machine Learning – A Case Study of Metal Hydrides",
pages = "402-412",
url = "https://hdl.handle.net/21.15107/rcub_vinar_11289"
}

Batalović, K., Radaković, J.,& Paskaš Mamula, B.. (2021). Property Prediction Using Machine Learning – A Case Study of Metal Hydrides. in CYSENI 2021 - 17th International Conference of Young Scientists on Energy and Natural Sciences Issues : Proceedings, 402-412.
https://hdl.handle.net/21.15107/rcub_vinar_11289

Batalović K, Radaković J, Paskaš Mamula B. Property Prediction Using Machine Learning – A Case Study of Metal Hydrides. in CYSENI 2021 - 17th International Conference of Young Scientists on Energy and Natural Sciences Issues : Proceedings. 2021;:402-412.
https://hdl.handle.net/21.15107/rcub_vinar_11289 .

Batalović, Katarina, Radaković, Jana, Paskaš Mamula, Bojana, "Property Prediction Using Machine Learning – A Case Study of Metal Hydrides" in CYSENI 2021 - 17th International Conference of Young Scientists on Energy and Natural Sciences Issues : Proceedings (2021):402-412,
https://hdl.handle.net/21.15107/rcub_vinar_11289 .

TY  - CONF
AU  - Batalović, Katarina
AU  - Radaković, Jana
AU  - Paskaš Mamula, Bojana
PY  - 2021
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11250
AB  - Prediction of metal hydride formation enthalpy is one of the key requirements for a rapid design of new hydrogen storage materials. In the last decades, DFT (density functional theory) approach showed good predictive potential for the ground state properties and accurate energies of hydride formation. However, calculating ZPE contribution and temperature effects in addition to formation energy at 0K is computationally and time- consuming and therefore often avoided, resulting in discrepancy to experiment. The development of machine learning and, in particular, deep learning, opens a new perspective for predictive modeling of materials properties. Data collected through DFT calculations can be combined with experimental results in a predictive model, aiming to exploit unexplored compositional space. In this work, we consider the application of MatErials Graph Network (MEGNet) [1] to the prediction of hydrogen formation behavior, and screening of potential dopants in reversible metal hydride materials. Various approaches, relying on transfer learning and both experimental data and computational repositories (MP [2], NOMAD [3]) are proposed as a route to accurate prediction of a structure-property relation for hydrogen storage materials. Domains of applicability of these models are addressed.
PB  - Belgrade : Faculty of Physical Chemistry, University of Belgrade
C3  - 4th International Meeting on Materials Science for Energy Related Applications : Book of abstracts
T1  - Data science and deep learning for the development of new hydrogen storage materials
SP  - 18
EP  - 18
UR  - https://hdl.handle.net/21.15107/rcub_vinar_11250
ER  - 

@conference{
author = "Batalović, Katarina and Radaković, Jana and Paskaš Mamula, Bojana",
year = "2021",
abstract = "Prediction of metal hydride formation enthalpy is one of the key requirements for a rapid design of new hydrogen storage materials. In the last decades, DFT (density functional theory) approach showed good predictive potential for the ground state properties and accurate energies of hydride formation. However, calculating ZPE contribution and temperature effects in addition to formation energy at 0K is computationally and time- consuming and therefore often avoided, resulting in discrepancy to experiment. The development of machine learning and, in particular, deep learning, opens a new perspective for predictive modeling of materials properties. Data collected through DFT calculations can be combined with experimental results in a predictive model, aiming to exploit unexplored compositional space. In this work, we consider the application of MatErials Graph Network (MEGNet) [1] to the prediction of hydrogen formation behavior, and screening of potential dopants in reversible metal hydride materials. Various approaches, relying on transfer learning and both experimental data and computational repositories (MP [2], NOMAD [3]) are proposed as a route to accurate prediction of a structure-property relation for hydrogen storage materials. Domains of applicability of these models are addressed.",
publisher = "Belgrade : Faculty of Physical Chemistry, University of Belgrade",
journal = "4th International Meeting on Materials Science for Energy Related Applications : Book of abstracts",
title = "Data science and deep learning for the development of new hydrogen storage materials",
pages = "18-18",
url = "https://hdl.handle.net/21.15107/rcub_vinar_11250"
}

Batalović, K., Radaković, J.,& Paskaš Mamula, B.. (2021). Data science and deep learning for the development of new hydrogen storage materials. in 4th International Meeting on Materials Science for Energy Related Applications : Book of abstracts
Belgrade : Faculty of Physical Chemistry, University of Belgrade., 18-18.
https://hdl.handle.net/21.15107/rcub_vinar_11250

Batalović K, Radaković J, Paskaš Mamula B. Data science and deep learning for the development of new hydrogen storage materials. in 4th International Meeting on Materials Science for Energy Related Applications : Book of abstracts. 2021;:18-18.
https://hdl.handle.net/21.15107/rcub_vinar_11250 .

Batalović, Katarina, Radaković, Jana, Paskaš Mamula, Bojana, "Data science and deep learning for the development of new hydrogen storage materials" in 4th International Meeting on Materials Science for Energy Related Applications : Book of abstracts (2021):18-18,
https://hdl.handle.net/21.15107/rcub_vinar_11250 .

TY  - CONF
AU  - Batalović, Katarina
AU  - Radaković, Jana
AU  - Paskaš Mamula, Bojana
PY  - 2021
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11244
AB  - Prediction of metal hydride formation enthalpy is one of the key elements for a rapid screening and design of new hydrogen storage materials. In the last decades, DFT (density functional theory) approach showed good predictive potential for the ground state properties and calculation of hydride formation energies. Recently, graph neural network (GNN) implementations show promising results for fast and reliable prediction of formation energies for molecules and crystals. Here, we consider approach for universal machine learning based on a MatErials Graph Network (MEGNet) [1] that enable hydride formation energy prediction with a DFT accuracy. We demonstrate wide screening of potential dopants in Mg2FeH6 and Mg2NiH4. In addition, we study the potential of transfer learning for building the universal machine- learning model capable of addressing experimentally reported hydride formation enthalpies.
PB  - Zagreb : "Ruđer Bošković" Institute
C3  - Solid-State Science & Research 2021 : Book of Abstracts and Program
T1  - GNN and transfer learning for prediction of formation enthalpy of metal hydrides
SP  - 67
EP  - 67
UR  - https://hdl.handle.net/21.15107/rcub_vinar_11244
ER  - 

@conference{
author = "Batalović, Katarina and Radaković, Jana and Paskaš Mamula, Bojana",
year = "2021",
abstract = "Prediction of metal hydride formation enthalpy is one of the key elements for a rapid screening and design of new hydrogen storage materials. In the last decades, DFT (density functional theory) approach showed good predictive potential for the ground state properties and calculation of hydride formation energies. Recently, graph neural network (GNN) implementations show promising results for fast and reliable prediction of formation energies for molecules and crystals. Here, we consider approach for universal machine learning based on a MatErials Graph Network (MEGNet) [1] that enable hydride formation energy prediction with a DFT accuracy. We demonstrate wide screening of potential dopants in Mg2FeH6 and Mg2NiH4. In addition, we study the potential of transfer learning for building the universal machine- learning model capable of addressing experimentally reported hydride formation enthalpies.",
publisher = "Zagreb : "Ruđer Bošković" Institute",
journal = "Solid-State Science & Research 2021 : Book of Abstracts and Program",
title = "GNN and transfer learning for prediction of formation enthalpy of metal hydrides",
pages = "67-67",
url = "https://hdl.handle.net/21.15107/rcub_vinar_11244"
}

Batalović, K., Radaković, J.,& Paskaš Mamula, B.. (2021). GNN and transfer learning for prediction of formation enthalpy of metal hydrides. in Solid-State Science & Research 2021 : Book of Abstracts and Program
Zagreb : "Ruđer Bošković" Institute., 67-67.
https://hdl.handle.net/21.15107/rcub_vinar_11244

Batalović K, Radaković J, Paskaš Mamula B. GNN and transfer learning for prediction of formation enthalpy of metal hydrides. in Solid-State Science & Research 2021 : Book of Abstracts and Program. 2021;:67-67.
https://hdl.handle.net/21.15107/rcub_vinar_11244 .

Batalović, Katarina, Radaković, Jana, Paskaš Mamula, Bojana, "GNN and transfer learning for prediction of formation enthalpy of metal hydrides" in Solid-State Science & Research 2021 : Book of Abstracts and Program (2021):67-67,
https://hdl.handle.net/21.15107/rcub_vinar_11244 .

TY  - JOUR
AU  - Batalović, Katarina
AU  - Radaković, Jana
AU  - Bundaleski, Nenad
AU  - Rakočević, Zlatko Lj.
AU  - Pašti, Igor A.
AU  - Skorodumova, Natalia V.
AU  - Rangel, Carmen Mireya
PY  - 2020
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/9620
AB  - In pursuit of the ideal photocatalyst, cheap and stable semiconductor TiO2 is considered to be a good choice if one is able to reduce its band gap and decrease the recombination rate of charge carriers. The approach that offers such improvements for energy conversion applications is the modification of TiO2 with nitrogen and noble metals. However, the origin of these improvements and possibilities for further design of single-atom catalysts are not always straightforward. To shed light on the atomic-scale picture, we modeled the nitrogen-doped (001) anatase TiO2 surface as a support for palladium and platinum single-atom deposition. The thermodynamics of various synthesis routes for Pd/Pt deposition and nitrogen doping is considered based on density functional theory (DFT)-calculated energies, highlighting the effect of nitrogen doping on metal dimer formation and metal-support interaction. XPS analysis of the valence band of the modified TiO2 nanocrystals, and the calculated charge transfer and electronic structure of single-atom catalysts supported on the (001) anatase TiO2 surface provide an insight into modifications occurring in the valence zone of TiO2 due to nitrogen doping and Pd/Pt deposition at the surface. DFT results also show that substitutional nitrogen doping significantly increases metal-support interaction, while interstitial nitrogen doping promotes only Pt-support interaction. © the Owner Societies.
T2  - Physical Chemistry Chemical Physics
T1  - Origin of photocatalytic activity enhancement in Pd/Pt-deposited anatase N-TiO2-experimental insights and DFT study of the (001) surface
VL  - 22
IS  - 33
SP  - 18536
EP  - 18547
DO  - 10.1039/d0cp03186k
ER  - 

@article{
author = "Batalović, Katarina and Radaković, Jana and Bundaleski, Nenad and Rakočević, Zlatko Lj. and Pašti, Igor A. and Skorodumova, Natalia V. and Rangel, Carmen Mireya",
year = "2020",
abstract = "In pursuit of the ideal photocatalyst, cheap and stable semiconductor TiO2 is considered to be a good choice if one is able to reduce its band gap and decrease the recombination rate of charge carriers. The approach that offers such improvements for energy conversion applications is the modification of TiO2 with nitrogen and noble metals. However, the origin of these improvements and possibilities for further design of single-atom catalysts are not always straightforward. To shed light on the atomic-scale picture, we modeled the nitrogen-doped (001) anatase TiO2 surface as a support for palladium and platinum single-atom deposition. The thermodynamics of various synthesis routes for Pd/Pt deposition and nitrogen doping is considered based on density functional theory (DFT)-calculated energies, highlighting the effect of nitrogen doping on metal dimer formation and metal-support interaction. XPS analysis of the valence band of the modified TiO2 nanocrystals, and the calculated charge transfer and electronic structure of single-atom catalysts supported on the (001) anatase TiO2 surface provide an insight into modifications occurring in the valence zone of TiO2 due to nitrogen doping and Pd/Pt deposition at the surface. DFT results also show that substitutional nitrogen doping significantly increases metal-support interaction, while interstitial nitrogen doping promotes only Pt-support interaction. © the Owner Societies.",
journal = "Physical Chemistry Chemical Physics",
title = "Origin of photocatalytic activity enhancement in Pd/Pt-deposited anatase N-TiO2-experimental insights and DFT study of the (001) surface",
volume = "22",
number = "33",
pages = "18536-18547",
doi = "10.1039/d0cp03186k"
}

Batalović, K., Radaković, J., Bundaleski, N., Rakočević, Z. Lj., Pašti, I. A., Skorodumova, N. V.,& Rangel, C. M.. (2020). Origin of photocatalytic activity enhancement in Pd/Pt-deposited anatase N-TiO2-experimental insights and DFT study of the (001) surface. in Physical Chemistry Chemical Physics, 22(33), 18536-18547.
https://doi.org/10.1039/d0cp03186k

Batalović K, Radaković J, Bundaleski N, Rakočević ZL, Pašti IA, Skorodumova NV, Rangel CM. Origin of photocatalytic activity enhancement in Pd/Pt-deposited anatase N-TiO2-experimental insights and DFT study of the (001) surface. in Physical Chemistry Chemical Physics. 2020;22(33):18536-18547.
doi:10.1039/d0cp03186k .

Batalović, Katarina, Radaković, Jana, Bundaleski, Nenad, Rakočević, Zlatko Lj., Pašti, Igor A., Skorodumova, Natalia V., Rangel, Carmen Mireya, "Origin of photocatalytic activity enhancement in Pd/Pt-deposited anatase N-TiO2-experimental insights and DFT study of the (001) surface" in Physical Chemistry Chemical Physics, 22, no. 33 (2020):18536-18547,
https://doi.org/10.1039/d0cp03186k . .

TY  - CONF
AU  - Radaković, Jana
AU  - Batalović, Katarina
AU  - Čebela, Maria
PY  - 2019
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/12480
AB  - The ongoing effort to boost the renewable energy in everyday life makes hydrogen as a fuel an increasingly attractive concept. However, before fully integrating the hydrogen economy into energy revolution, hydropower systems still need an upgrade in energy efficiency, safety, and cost reduction. Among other ways, hydrogen is produced via electrolytic water splitting, using an external energy source, such as solar power, to generate the electricity to split water into hydrogen and oxygen. This is environmentally friendly and efficient, but still too expensive for a large-scale sustainable hydrogen production. If the water splitting is carried out using already available solar power, the electrolytic cell can be omitted from the system, thus reducing the number of steps in the manufacturing process. This concept can be economically acceptable if high solar-to-hydrogen efficiency is achieved. With this in focus, a number of research studies address the potential of various materials as future hydrogen generators. The presented research combines theoretical and experimental scientific methods to address the potential for integration of two separate renewable energy technologies into one sustainable technology. Solar energy based hydrogen production presents a viable milestone in the renewables economy, yet due to lack of understanding of basic processes that can increase its utilization, it is still an incomplete concept. Phenomena of hydrogen dynamics on the surface of the photocatalytic semiconductor are determined by its inherent electronic structure, while the quantum nature of electrons lies within the field of fundamental research. The theoretical modelling and simulation of photochemical processes correlated with hydrogen behaviour on the electronic level predict possible interactions on interfaces of photochemical cells, while the experimental analysis further verifies these predictions. The collaborative scientific effort provides an extensive overview of the novel information, which can be used to guide and accelerate technological progress.
PB  - Belgrade : Institute for Multidisciplinary Research, University of Belgrade
C3  - 5CSC-2019 : the 5th Conference of the Serbian Society for Ceramic Materials : Programme and Book of Abstracts
T1  - Adaptation of N-TiO2 Properties Using Targeted Deposition of Transition Metals
SP  - 107
EP  - 107
UR  - https://hdl.handle.net/21.15107/rcub_vinar_12480
ER  - 

@conference{
author = "Radaković, Jana and Batalović, Katarina and Čebela, Maria",
year = "2019",
abstract = "The ongoing effort to boost the renewable energy in everyday life makes hydrogen as a fuel an increasingly attractive concept. However, before fully integrating the hydrogen economy into energy revolution, hydropower systems still need an upgrade in energy efficiency, safety, and cost reduction. Among other ways, hydrogen is produced via electrolytic water splitting, using an external energy source, such as solar power, to generate the electricity to split water into hydrogen and oxygen. This is environmentally friendly and efficient, but still too expensive for a large-scale sustainable hydrogen production. If the water splitting is carried out using already available solar power, the electrolytic cell can be omitted from the system, thus reducing the number of steps in the manufacturing process. This concept can be economically acceptable if high solar-to-hydrogen efficiency is achieved. With this in focus, a number of research studies address the potential of various materials as future hydrogen generators. The presented research combines theoretical and experimental scientific methods to address the potential for integration of two separate renewable energy technologies into one sustainable technology. Solar energy based hydrogen production presents a viable milestone in the renewables economy, yet due to lack of understanding of basic processes that can increase its utilization, it is still an incomplete concept. Phenomena of hydrogen dynamics on the surface of the photocatalytic semiconductor are determined by its inherent electronic structure, while the quantum nature of electrons lies within the field of fundamental research. The theoretical modelling and simulation of photochemical processes correlated with hydrogen behaviour on the electronic level predict possible interactions on interfaces of photochemical cells, while the experimental analysis further verifies these predictions. The collaborative scientific effort provides an extensive overview of the novel information, which can be used to guide and accelerate technological progress.",
publisher = "Belgrade : Institute for Multidisciplinary Research, University of Belgrade",
journal = "5CSC-2019 : the 5th Conference of the Serbian Society for Ceramic Materials : Programme and Book of Abstracts",
title = "Adaptation of N-TiO2 Properties Using Targeted Deposition of Transition Metals",
pages = "107-107",
url = "https://hdl.handle.net/21.15107/rcub_vinar_12480"
}

Radaković, J., Batalović, K.,& Čebela, M.. (2019). Adaptation of N-TiO2 Properties Using Targeted Deposition of Transition Metals. in 5CSC-2019 : the 5th Conference of the Serbian Society for Ceramic Materials : Programme and Book of Abstracts
Belgrade : Institute for Multidisciplinary Research, University of Belgrade., 107-107.
https://hdl.handle.net/21.15107/rcub_vinar_12480

Radaković J, Batalović K, Čebela M. Adaptation of N-TiO2 Properties Using Targeted Deposition of Transition Metals. in 5CSC-2019 : the 5th Conference of the Serbian Society for Ceramic Materials : Programme and Book of Abstracts. 2019;:107-107.
https://hdl.handle.net/21.15107/rcub_vinar_12480 .

Radaković, Jana, Batalović, Katarina, Čebela, Maria, "Adaptation of N-TiO2 Properties Using Targeted Deposition of Transition Metals" in 5CSC-2019 : the 5th Conference of the Serbian Society for Ceramic Materials : Programme and Book of Abstracts (2019):107-107,
https://hdl.handle.net/21.15107/rcub_vinar_12480 .

TY  - CONF
AU  - Panić, Ivan
AU  - Pantić, Dragan
AU  - Radaković, Jana
AU  - Rosić, Milena
AU  - Jordanov, Dragana
AU  - Dodevski, Vladimir
AU  - Čebela, Maria
PY  - 2019
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11492
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. Structural analysis showed that non-annealed powder can be perfectly fitted to rhombohedral space group R3c and contains a very small amount of secondary phase, whereas the final product (annealed at 800 °C) represents single-phase perovskite powder with high crystallinity. HRTEM analysis confirmed existence of twin stacking faults, which are responsible for enhanced magnetic properties. EPR measurements suggested existence of electrons trapped by vacancies or defects. It has been proposed that existence of Fe3+ −OV defect complex could be generated at elevated temperatures followed by formation of trivalent Fe ions, which intensely provide local 3d moments.
PB  - University of Belgrade : Institute for Multidisciplinary Research
C3  - 5CSCS : 5th Serbian Ceramic Society Conference : programme and the book of abstracts; June 11-13; Belgrade
T1  - Synthesis and characterization of BiFeO3 fine powders
SP  - 129
UR  - https://hdl.handle.net/21.15107/rcub_vinar_11492
ER  - 

@conference{
author = "Panić, Ivan and Pantić, Dragan and Radaković, Jana and Rosić, Milena and Jordanov, Dragana and Dodevski, Vladimir and Čebela, Maria",
year = "2019",
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. Structural analysis showed that non-annealed powder can be perfectly fitted to rhombohedral space group R3c and contains a very small amount of secondary phase, whereas the final product (annealed at 800 °C) represents single-phase perovskite powder with high crystallinity. HRTEM analysis confirmed existence of twin stacking faults, which are responsible for enhanced magnetic properties. EPR measurements suggested existence of electrons trapped by vacancies or defects. It has been proposed that existence of Fe3+ −OV defect complex could be generated at elevated temperatures followed by formation of trivalent Fe ions, which intensely provide local 3d moments.",
publisher = "University of Belgrade : Institute for Multidisciplinary Research",
journal = "5CSCS : 5th Serbian Ceramic Society Conference : programme and the book of abstracts; June 11-13; Belgrade",
title = "Synthesis and characterization of BiFeO3 fine powders",
pages = "129",
url = "https://hdl.handle.net/21.15107/rcub_vinar_11492"
}

Panić, I., Pantić, D., Radaković, J., Rosić, M., Jordanov, D., Dodevski, V.,& Čebela, M.. (2019). Synthesis and characterization of BiFeO3 fine powders. in 5CSCS : 5th Serbian Ceramic Society Conference : programme and the book of abstracts; June 11-13; Belgrade
University of Belgrade : Institute for Multidisciplinary Research., 129.
https://hdl.handle.net/21.15107/rcub_vinar_11492

Panić I, Pantić D, Radaković J, Rosić M, Jordanov D, Dodevski V, Čebela M. Synthesis and characterization of BiFeO3 fine powders. in 5CSCS : 5th Serbian Ceramic Society Conference : programme and the book of abstracts; June 11-13; Belgrade. 2019;:129.
https://hdl.handle.net/21.15107/rcub_vinar_11492 .

Panić, Ivan, Pantić, Dragan, Radaković, Jana, Rosić, Milena, Jordanov, Dragana, Dodevski, Vladimir, Čebela, Maria, "Synthesis and characterization of BiFeO3 fine powders" in 5CSCS : 5th Serbian Ceramic Society Conference : programme and the book of abstracts; June 11-13; Belgrade (2019):129,
https://hdl.handle.net/21.15107/rcub_vinar_11492 .

TY  - CONF
AU  - Radaković, Jana
AU  - Batalović, Katarina
AU  - Čebela, Maria
PY  - 2019
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11496
AB  - The ongoing effort to boost the renewable energy in everyday life makes hydrogen as a fuel an increasingly attractive concept. However, before fully integrating the hydrogen economy into energy revolution, hydropower systems still need an upgrade in energy efficiency, safety, and cost reduction. Among other ways, hydrogen is produced via electrolytic water splitting, using an external energy source, such as solar power, to generate the electricity to split water into hydrogen and oxygen. This is environmentally friendly and efficient, but still too expensive for a large-scale sustainable hydrogen production. If the water splitting is carried out using already available solar power, the electrolytic cell can be omitted from the system, thus reducing the number of steps in the manufacturing process. This concept can be economically acceptable if high solar-to-hydrogen efficiency is achieved. With this in focus, a number of research studies address the potential of various materials as future hydrogen generators. The presented research combines theoretical and experimental scientific methods to address the potential for integration of two separate renewable energy technologies into one sustainable technology. Solar energy based hydrogen production presents a viable milestone in the renewables economy, yet due to lack of understanding of basic processes that can increase its utilization, it is still an incomplete concept. Phenomena of hydrogen dynamics on the surface of the photocatalytic semiconductor are determined by its inherent electronic structure, while the quantum nature of electrons lies within the field of fundamental research. The theoretical modelling and simulation of photochemical processes correlated with hydrogen behaviour on the electronic level predict possible interactions on interfaces of photochemical cells, while the experimental analysis further verifies these predictions. The collaborative scientific effort provides an extensive overview of the novel information, which can be used to guide and accelerate technological progress.
PB  - University of Belgrade : Institute for Multidisciplinary Research
C3  - 5CSCS : 5th Serbian Ceramic Society Conference : programme and the book of abstracts; June 11-13; Belgrade
T1  - Adaptation of N-TiO2 properties using targeted deposition of transition metals
SP  - 107
UR  - https://hdl.handle.net/21.15107/rcub_vinar_11496
ER  - 

@conference{
author = "Radaković, Jana and Batalović, Katarina and Čebela, Maria",
year = "2019",
abstract = "The ongoing effort to boost the renewable energy in everyday life makes hydrogen as a fuel an increasingly attractive concept. However, before fully integrating the hydrogen economy into energy revolution, hydropower systems still need an upgrade in energy efficiency, safety, and cost reduction. Among other ways, hydrogen is produced via electrolytic water splitting, using an external energy source, such as solar power, to generate the electricity to split water into hydrogen and oxygen. This is environmentally friendly and efficient, but still too expensive for a large-scale sustainable hydrogen production. If the water splitting is carried out using already available solar power, the electrolytic cell can be omitted from the system, thus reducing the number of steps in the manufacturing process. This concept can be economically acceptable if high solar-to-hydrogen efficiency is achieved. With this in focus, a number of research studies address the potential of various materials as future hydrogen generators. The presented research combines theoretical and experimental scientific methods to address the potential for integration of two separate renewable energy technologies into one sustainable technology. Solar energy based hydrogen production presents a viable milestone in the renewables economy, yet due to lack of understanding of basic processes that can increase its utilization, it is still an incomplete concept. Phenomena of hydrogen dynamics on the surface of the photocatalytic semiconductor are determined by its inherent electronic structure, while the quantum nature of electrons lies within the field of fundamental research. The theoretical modelling and simulation of photochemical processes correlated with hydrogen behaviour on the electronic level predict possible interactions on interfaces of photochemical cells, while the experimental analysis further verifies these predictions. The collaborative scientific effort provides an extensive overview of the novel information, which can be used to guide and accelerate technological progress.",
publisher = "University of Belgrade : Institute for Multidisciplinary Research",
journal = "5CSCS : 5th Serbian Ceramic Society Conference : programme and the book of abstracts; June 11-13; Belgrade",
title = "Adaptation of N-TiO2 properties using targeted deposition of transition metals",
pages = "107",
url = "https://hdl.handle.net/21.15107/rcub_vinar_11496"
}

Radaković, J., Batalović, K.,& Čebela, M.. (2019). Adaptation of N-TiO2 properties using targeted deposition of transition metals. in 5CSCS : 5th Serbian Ceramic Society Conference : programme and the book of abstracts; June 11-13; Belgrade
University of Belgrade : Institute for Multidisciplinary Research., 107.
https://hdl.handle.net/21.15107/rcub_vinar_11496

Radaković J, Batalović K, Čebela M. Adaptation of N-TiO2 properties using targeted deposition of transition metals. in 5CSCS : 5th Serbian Ceramic Society Conference : programme and the book of abstracts; June 11-13; Belgrade. 2019;:107.
https://hdl.handle.net/21.15107/rcub_vinar_11496 .

Radaković, Jana, Batalović, Katarina, Čebela, Maria, "Adaptation of N-TiO2 properties using targeted deposition of transition metals" in 5CSCS : 5th Serbian Ceramic Society Conference : programme and the book of abstracts; June 11-13; Belgrade (2019):107,
https://hdl.handle.net/21.15107/rcub_vinar_11496 .

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  - https://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 . .

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  - https://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 . .

TY  - CONF
AU  - Batalović, Katarina
AU  - Radaković, Jana
AU  - Bundaleski, Nenad
AU  - Pašti, Igor
PY  - 2018
UR  - https://www.ffh.bg.ac.rs/en/3immsera/#:~:text=25-26 September 2018.&text=The 3rd International Meeting on,science for energy related applications.
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11248
AB  - Inroduction Among various applications of TiO2, hydrogen generation from methanol/ethanol solutions or ultimately water, is one of the big interest for renewable energy applications. One of approaches in modifying properties of titania in order to bring this cheap material one step closer to these applications is oxide doping and co-doping as a way of stimulating charge transfer between the metal and oxide surface [1]. We consider charge transfer and optical properties of doped and co-doped TiO2 surfaces, as well as deposition of platinum and palladium at the 001 anatase TiO2 surface, to study influence of nitrogen doping on metal clustering and metal-support interaction.
PB  - Belgrade : Faculty of Physical Chemistry
C3  - 3rd International Meeting on Materials Science for Energy Related Applications : Book of Abstracts
T1  - Experimental and theoretical insights on charge transfer and cluster formation in co-doped N-TiO2
SP  - 10
EP  - 12
UR  - https://hdl.handle.net/21.15107/rcub_vinar_11248
ER  - 

@conference{
author = "Batalović, Katarina and Radaković, Jana and Bundaleski, Nenad and Pašti, Igor",
year = "2018",
abstract = "Inroduction Among various applications of TiO2, hydrogen generation from methanol/ethanol solutions or ultimately water, is one of the big interest for renewable energy applications. One of approaches in modifying properties of titania in order to bring this cheap material one step closer to these applications is oxide doping and co-doping as a way of stimulating charge transfer between the metal and oxide surface [1]. We consider charge transfer and optical properties of doped and co-doped TiO2 surfaces, as well as deposition of platinum and palladium at the 001 anatase TiO2 surface, to study influence of nitrogen doping on metal clustering and metal-support interaction.",
publisher = "Belgrade : Faculty of Physical Chemistry",
journal = "3rd International Meeting on Materials Science for Energy Related Applications : Book of Abstracts",
title = "Experimental and theoretical insights on charge transfer and cluster formation in co-doped N-TiO2",
pages = "10-12",
url = "https://hdl.handle.net/21.15107/rcub_vinar_11248"
}

Batalović, K., Radaković, J., Bundaleski, N.,& Pašti, I.. (2018). Experimental and theoretical insights on charge transfer and cluster formation in co-doped N-TiO2. in 3rd International Meeting on Materials Science for Energy Related Applications : Book of Abstracts
Belgrade : Faculty of Physical Chemistry., 10-12.
https://hdl.handle.net/21.15107/rcub_vinar_11248

Batalović K, Radaković J, Bundaleski N, Pašti I. Experimental and theoretical insights on charge transfer and cluster formation in co-doped N-TiO2. in 3rd International Meeting on Materials Science for Energy Related Applications : Book of Abstracts. 2018;:10-12.
https://hdl.handle.net/21.15107/rcub_vinar_11248 .

Batalović, Katarina, Radaković, Jana, Bundaleski, Nenad, Pašti, Igor, "Experimental and theoretical insights on charge transfer and cluster formation in co-doped N-TiO2" in 3rd International Meeting on Materials Science for Energy Related Applications : Book of Abstracts (2018):10-12,
https://hdl.handle.net/21.15107/rcub_vinar_11248 .

TY  - CONF
AU  - Batalović, Katarina
AU  - Radaković, Jana
AU  - Rangel, Carmen
AU  - Pašti, Igor
PY  - 2018
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11249
UR  - https://books.google.rs/books?id=O25vDwAAQBAJ&lpg=PP1&hl=sr&pg=PP1#v=onepage&q&f=false
PB  - Belgrade : Vinča Institue of Nuclear Sciences, University of Belgrade : Hydrogen Economy Initiative Serbia
C3  - 3rd International Symposium on Materials for Energy Storage and Conversion : Program & Book of Abstracts
T1  - DFT study of TiO2 codoping for photocatalytical applications
SP  - 55
EP  - 55
UR  - https://hdl.handle.net/21.15107/rcub_vinar_11249
ER  - 

@conference{
author = "Batalović, Katarina and Radaković, Jana and Rangel, Carmen and Pašti, Igor",
year = "2018",
publisher = "Belgrade : Vinča Institue of Nuclear Sciences, University of Belgrade : Hydrogen Economy Initiative Serbia",
journal = "3rd International Symposium on Materials for Energy Storage and Conversion : Program & Book of Abstracts",
title = "DFT study of TiO2 codoping for photocatalytical applications",
pages = "55-55",
url = "https://hdl.handle.net/21.15107/rcub_vinar_11249"
}

Batalović, K., Radaković, J., Rangel, C.,& Pašti, I.. (2018). DFT study of TiO2 codoping for photocatalytical applications. in 3rd International Symposium on Materials for Energy Storage and Conversion : Program & Book of Abstracts
Belgrade : Vinča Institue of Nuclear Sciences, University of Belgrade : Hydrogen Economy Initiative Serbia., 55-55.
https://hdl.handle.net/21.15107/rcub_vinar_11249

Batalović K, Radaković J, Rangel C, Pašti I. DFT study of TiO2 codoping for photocatalytical applications. in 3rd International Symposium on Materials for Energy Storage and Conversion : Program & Book of Abstracts. 2018;:55-55.
https://hdl.handle.net/21.15107/rcub_vinar_11249 .

Batalović, Katarina, Radaković, Jana, Rangel, Carmen, Pašti, Igor, "DFT study of TiO2 codoping for photocatalytical applications" in 3rd International Symposium on Materials for Energy Storage and Conversion : Program & Book of Abstracts (2018):55-55,
https://hdl.handle.net/21.15107/rcub_vinar_11249 .

TY  - JOUR
AU  - Čebela, Maria
AU  - Zagorac, Dejan
AU  - Batalović, Katarina
AU  - Radaković, Jana
AU  - Stojadinović, Bojan
AU  - Spasojević, Vojislav
AU  - Hercigonja, Radmila V.
PY  - 2017
UR  - https://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 Stojadinović, 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., Stojadinović, 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, Stojadinović 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, Stojadinović, 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 . .