TY  - JOUR
AU  - Sünbül, S.E.
AU  - Akyol, S.
AU  - İçin, K.
AU  - Umićević, Ana
AU  - Ivanovski, Valentin
AU  - Batalović, Katarina
PY  - 2024
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/12714
AB  - This study addresses the oxidation behavior of Fe38Co38Mo8B15Cu1 alloy. Amorphous, melt-spun ribbons were heat treated in an oxygen atmosphere for different times at 350 °C, 550 °C, and 800 °C. We focus on the change in structural, thermal, and magnetic properties induced by oxygen treatment. The low-temperature heat-treated samples displayed broad, continuous, and low-intensity X-ray diffraction peaks. While no structural change was observed in the heat treatments at 350 °C both 30 min and 480 min, a significant oxide formation was observed in the heat treatment at 800 °C for 480 min. DTA/TG analysis demonstrates the weight gains and oxide formation with the temperature and time of heat treatment increase. The weight gain occurs rapidly for the sample treated for 480 min at 800 °C. A remarkable change in magnetic properties was observed. Bulk oxidation is seen by Mössbauer analysis in the heat treatment of alloy in air at 800 °C. Besides hematite, a defective CoFe2O4 phase emerged after 30 min, while after 480 min this phase was well-crystallized CoFe2O4.
T2  - Journal of Non-Crystalline Solids
T1  - Investigating oxidation behavior of Fe38Co38Mo8B15Cu1 alloy ribbons – structural, magnetic and Mössbauer study
VL  - 627
SP  - 122836
DO  - 10.1016/j.jnoncrysol.2024.122836
ER  - 

@article{
author = "Sünbül, S.E. and Akyol, S. and İçin, K. and Umićević, Ana and Ivanovski, Valentin and Batalović, Katarina",
year = "2024",
abstract = "This study addresses the oxidation behavior of Fe38Co38Mo8B15Cu1 alloy. Amorphous, melt-spun ribbons were heat treated in an oxygen atmosphere for different times at 350 °C, 550 °C, and 800 °C. We focus on the change in structural, thermal, and magnetic properties induced by oxygen treatment. The low-temperature heat-treated samples displayed broad, continuous, and low-intensity X-ray diffraction peaks. While no structural change was observed in the heat treatments at 350 °C both 30 min and 480 min, a significant oxide formation was observed in the heat treatment at 800 °C for 480 min. DTA/TG analysis demonstrates the weight gains and oxide formation with the temperature and time of heat treatment increase. The weight gain occurs rapidly for the sample treated for 480 min at 800 °C. A remarkable change in magnetic properties was observed. Bulk oxidation is seen by Mössbauer analysis in the heat treatment of alloy in air at 800 °C. Besides hematite, a defective CoFe2O4 phase emerged after 30 min, while after 480 min this phase was well-crystallized CoFe2O4.",
journal = "Journal of Non-Crystalline Solids",
title = "Investigating oxidation behavior of Fe38Co38Mo8B15Cu1 alloy ribbons – structural, magnetic and Mössbauer study",
volume = "627",
pages = "122836",
doi = "10.1016/j.jnoncrysol.2024.122836"
}

Sünbül, S.E., Akyol, S., İçin, K., Umićević, A., Ivanovski, V.,& Batalović, K.. (2024). Investigating oxidation behavior of Fe38Co38Mo8B15Cu1 alloy ribbons – structural, magnetic and Mössbauer study. in Journal of Non-Crystalline Solids, 627, 122836.
https://doi.org/10.1016/j.jnoncrysol.2024.122836

Sünbül S, Akyol S, İçin K, Umićević A, Ivanovski V, Batalović K. Investigating oxidation behavior of Fe38Co38Mo8B15Cu1 alloy ribbons – structural, magnetic and Mössbauer study. in Journal of Non-Crystalline Solids. 2024;627:122836.
doi:10.1016/j.jnoncrysol.2024.122836 .

Sünbül, S.E., Akyol, S., İçin, K., Umićević, Ana, Ivanovski, Valentin, Batalović, Katarina, "Investigating oxidation behavior of Fe38Co38Mo8B15Cu1 alloy ribbons – structural, magnetic and Mössbauer study" in Journal of Non-Crystalline Solids, 627 (2024):122836,
https://doi.org/10.1016/j.jnoncrysol.2024.122836 . .

TY  - JOUR
AU  - Tasić, Tamara
AU  - Milanković, Vedran
AU  - Batalović, Katarina
AU  - Breitenbach, Stefan
AU  - Unterweger, Christoph
AU  - Fürst, Christian
AU  - Pašti, Igor A.
AU  - Lazarević-Pašti, Tamara
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11217
AB  - The increasing usage of pesticides to boost food production inevitably leads to their presence in food samples, requiring the development of efficient methods for their removal. Here, we show that carefully tuned viscose-derived activated carbon fibers can be used for malathion and chlorpyrifos removal from liquid samples, even in complex matrices such as lemon juice and mint ethanol extract. Adsorbents were produced using the Design of Experiments protocol for varying activation conditions (carbonization at 850 °C; activation temperature between 670 and 870 °C; activation time from 30 to 180 min; and CO2 flow rate from 10 to 80 L h−1) and characterized in terms of physical and chemical properties (SEM, EDX, BET, FTIR). Pesticide adsorption kinetics and thermodynamics were then addressed. It was shown that some of the developed adsorbents are also capable of the selective removal of chlorpyrifos in the presence of malathion. The selected materials were not affected by complex matrices of real samples. Moreover, the adsorbent can be regenerated at least five times without pronounced performance losses. We suggest that the adsorptive removal of food contaminants can effectively improve food safety and quality, unlike other methods currently in use, which negatively affect the nutritional value of food products. Finally, data-based models trained on well-characterized materials libraries can direct the synthesis of novel adsorbents for the desired application in food processing.
T2  - Foods
T1  - Application of Viscose-Based Porous Carbon Fibers in Food Processing—Malathion and Chlorpyrifos Removal
VL  - 12
IS  - 12
SP  - 2362
DO  - 10.3390/foods12122362
ER  - 

@article{
author = "Tasić, Tamara and Milanković, Vedran and Batalović, Katarina and Breitenbach, Stefan and Unterweger, Christoph and Fürst, Christian and Pašti, Igor A. and Lazarević-Pašti, Tamara",
year = "2023",
abstract = "The increasing usage of pesticides to boost food production inevitably leads to their presence in food samples, requiring the development of efficient methods for their removal. Here, we show that carefully tuned viscose-derived activated carbon fibers can be used for malathion and chlorpyrifos removal from liquid samples, even in complex matrices such as lemon juice and mint ethanol extract. Adsorbents were produced using the Design of Experiments protocol for varying activation conditions (carbonization at 850 °C; activation temperature between 670 and 870 °C; activation time from 30 to 180 min; and CO2 flow rate from 10 to 80 L h−1) and characterized in terms of physical and chemical properties (SEM, EDX, BET, FTIR). Pesticide adsorption kinetics and thermodynamics were then addressed. It was shown that some of the developed adsorbents are also capable of the selective removal of chlorpyrifos in the presence of malathion. The selected materials were not affected by complex matrices of real samples. Moreover, the adsorbent can be regenerated at least five times without pronounced performance losses. We suggest that the adsorptive removal of food contaminants can effectively improve food safety and quality, unlike other methods currently in use, which negatively affect the nutritional value of food products. Finally, data-based models trained on well-characterized materials libraries can direct the synthesis of novel adsorbents for the desired application in food processing.",
journal = "Foods",
title = "Application of Viscose-Based Porous Carbon Fibers in Food Processing—Malathion and Chlorpyrifos Removal",
volume = "12",
number = "12",
pages = "2362",
doi = "10.3390/foods12122362"
}

Tasić, T., Milanković, V., Batalović, K., Breitenbach, S., Unterweger, C., Fürst, C., Pašti, I. A.,& Lazarević-Pašti, T.. (2023). Application of Viscose-Based Porous Carbon Fibers in Food Processing—Malathion and Chlorpyrifos Removal. in Foods, 12(12), 2362.
https://doi.org/10.3390/foods12122362

Tasić T, Milanković V, Batalović K, Breitenbach S, Unterweger C, Fürst C, Pašti IA, Lazarević-Pašti T. Application of Viscose-Based Porous Carbon Fibers in Food Processing—Malathion and Chlorpyrifos Removal. in Foods. 2023;12(12):2362.
doi:10.3390/foods12122362 .

Tasić, Tamara, Milanković, Vedran, Batalović, Katarina, Breitenbach, Stefan, Unterweger, Christoph, Fürst, Christian, Pašti, Igor A., Lazarević-Pašti, Tamara, "Application of Viscose-Based Porous Carbon Fibers in Food Processing—Malathion and Chlorpyrifos Removal" in Foods, 12, no. 12 (2023):2362,
https://doi.org/10.3390/foods12122362 . .

TY  - JOUR
AU  - Lazarević-Pašti, Tamara
AU  - Jocić, Ana
AU  - Milanković, Vedran
AU  - Tasić, Tamara
AU  - Batalović, Katarina
AU  - Breitenbach, Stefan
AU  - Unterweger, Christoph
AU  - Fürst, Christian
AU  - Pašti, Igor A.
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/12397
AB  - In light of the escalating environmental concerns regarding pesticide accumulation, it is imperative to devise efficient strategies for their removal. Among the various options, activated carbons have emerged as promising candidates for adsorptive pesticide removal due to their many advantages, such as large surface area, well-developed porosity, and cost-effectiveness. However, the intricate relationship between the properties of these materials and their performance in pesticide adsorption remains largely unexplored. This study primarily focuses on examining the adsorption kinetics of three organophosphate pesticides: dimethoate, malathion (aliphatic), and chlorpyrifos (aromatic), using a range of cellulose-based activated carbon fibers with diverse specific surface areas, pore size distributions, and elemental compositions. By employing sophisticated data analysis tools, principal component analysis, and semi-empirical quantum chemical calculations, this study uncovers the importance of these distinct properties in efficiently removing structurally diverse pesticides. The results of the adsorption experiments suggested that these processes can be described using a pseudo-second-order kinetic model, which is confirmed via multiple linear regression. The obtained data suggest that the most effective carbon material for pesticide removal should have a pore diameter of approximately 4 nm, low oxygen content, a unimodal pore size distribution, and a high presence of sp2 domains. The insights from this research have the potential to guide the development of improved adsorbents and facilitate the rational selection of adsorbents tailored to specific pollutants based on their physicochemical properties and the pollutants’ chemical structure. By shedding light on the vital connection between adsorbent properties and performance, our findings significantly advance sustainable and effective pesticide removal, thereby fostering a cleaner and healthier environment.
T2  - C-Journal of Carbon Research
T1  - Investigating the Adsorption Kinetics of Dimethoate, Malathion and Chlorpyrifos on Cellulose-Derived Activated Carbons: Understanding the Influence of Physicochemical Properties
VL  - 9
IS  - 4
SP  - 103
DO  - 10.3390/c9040103
ER  - 

@article{
author = "Lazarević-Pašti, Tamara and Jocić, Ana and Milanković, Vedran and Tasić, Tamara and Batalović, Katarina and Breitenbach, Stefan and Unterweger, Christoph and Fürst, Christian and Pašti, Igor A.",
year = "2023",
abstract = "In light of the escalating environmental concerns regarding pesticide accumulation, it is imperative to devise efficient strategies for their removal. Among the various options, activated carbons have emerged as promising candidates for adsorptive pesticide removal due to their many advantages, such as large surface area, well-developed porosity, and cost-effectiveness. However, the intricate relationship between the properties of these materials and their performance in pesticide adsorption remains largely unexplored. This study primarily focuses on examining the adsorption kinetics of three organophosphate pesticides: dimethoate, malathion (aliphatic), and chlorpyrifos (aromatic), using a range of cellulose-based activated carbon fibers with diverse specific surface areas, pore size distributions, and elemental compositions. By employing sophisticated data analysis tools, principal component analysis, and semi-empirical quantum chemical calculations, this study uncovers the importance of these distinct properties in efficiently removing structurally diverse pesticides. The results of the adsorption experiments suggested that these processes can be described using a pseudo-second-order kinetic model, which is confirmed via multiple linear regression. The obtained data suggest that the most effective carbon material for pesticide removal should have a pore diameter of approximately 4 nm, low oxygen content, a unimodal pore size distribution, and a high presence of sp2 domains. The insights from this research have the potential to guide the development of improved adsorbents and facilitate the rational selection of adsorbents tailored to specific pollutants based on their physicochemical properties and the pollutants’ chemical structure. By shedding light on the vital connection between adsorbent properties and performance, our findings significantly advance sustainable and effective pesticide removal, thereby fostering a cleaner and healthier environment.",
journal = "C-Journal of Carbon Research",
title = "Investigating the Adsorption Kinetics of Dimethoate, Malathion and Chlorpyrifos on Cellulose-Derived Activated Carbons: Understanding the Influence of Physicochemical Properties",
volume = "9",
number = "4",
pages = "103",
doi = "10.3390/c9040103"
}

Lazarević-Pašti, T., Jocić, A., Milanković, V., Tasić, T., Batalović, K., Breitenbach, S., Unterweger, C., Fürst, C.,& Pašti, I. A.. (2023). Investigating the Adsorption Kinetics of Dimethoate, Malathion and Chlorpyrifos on Cellulose-Derived Activated Carbons: Understanding the Influence of Physicochemical Properties. in C-Journal of Carbon Research, 9(4), 103.
https://doi.org/10.3390/c9040103

Lazarević-Pašti T, Jocić A, Milanković V, Tasić T, Batalović K, Breitenbach S, Unterweger C, Fürst C, Pašti IA. Investigating the Adsorption Kinetics of Dimethoate, Malathion and Chlorpyrifos on Cellulose-Derived Activated Carbons: Understanding the Influence of Physicochemical Properties. in C-Journal of Carbon Research. 2023;9(4):103.
doi:10.3390/c9040103 .

Lazarević-Pašti, Tamara, Jocić, Ana, Milanković, Vedran, Tasić, Tamara, Batalović, Katarina, Breitenbach, Stefan, Unterweger, Christoph, Fürst, Christian, Pašti, Igor A., "Investigating the Adsorption Kinetics of Dimethoate, Malathion and Chlorpyrifos on Cellulose-Derived Activated Carbons: Understanding the Influence of Physicochemical Properties" in C-Journal of Carbon Research, 9, no. 4 (2023):103,
https://doi.org/10.3390/c9040103 . .

TY  - CONF
AU  - Batalović, Katarina
AU  - Antanasijević, Tanja
AU  - Pašti, Igor
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/12477
AB  - Interaction of nickel and nickel alloys with hydrogen is a topic of interest in hydrogen production
and storage, and also due to the unwanted hydrogen embattlement in the nickel-containing alloys.
The strength of the metal-hydrogen bond plays a crucial role in electrocatalysis or hydrogen
sorption; therefore, correlating electronic structure and stability of metal hydrides is of broad
interest for material design. We present a theoretical investigation of the interaction of nickel with
hydrogen, concentrating on the influence of volume and chemical surroundings on the electronic
structure and magnetism in the studied systems. Density functional theory calculations are done
using the all-electron FPLAPW method, as included in the Wien2k program. In addition to various
concentrations of hydrogen in the nickel, the influence of Hf and Pt on the structure, bulk modulus,
and stability are examined. By augmenting these calculations with data from the NOMAD archive,
we also search for structure-property relations and trends in numerous nickel-metal-hydride
systems.
C3  - TICMET23 : the 5th international conference of materials and engineering technology : Proceeding Book
T1  - DFT Study of Hydrogen Interaction With Nickel and Nickel Alloys
SP  - 235
EP  - 240
UR  - https://hdl.handle.net/21.15107/rcub_vinar_12477
ER  - 

@conference{
author = "Batalović, Katarina and Antanasijević, Tanja and Pašti, Igor",
year = "2023",
abstract = "Interaction of nickel and nickel alloys with hydrogen is a topic of interest in hydrogen production
and storage, and also due to the unwanted hydrogen embattlement in the nickel-containing alloys.
The strength of the metal-hydrogen bond plays a crucial role in electrocatalysis or hydrogen
sorption; therefore, correlating electronic structure and stability of metal hydrides is of broad
interest for material design. We present a theoretical investigation of the interaction of nickel with
hydrogen, concentrating on the influence of volume and chemical surroundings on the electronic
structure and magnetism in the studied systems. Density functional theory calculations are done
using the all-electron FPLAPW method, as included in the Wien2k program. In addition to various
concentrations of hydrogen in the nickel, the influence of Hf and Pt on the structure, bulk modulus,
and stability are examined. By augmenting these calculations with data from the NOMAD archive,
we also search for structure-property relations and trends in numerous nickel-metal-hydride
systems.",
journal = "TICMET23 : the 5th international conference of materials and engineering technology : Proceeding Book",
title = "DFT Study of Hydrogen Interaction With Nickel and Nickel Alloys",
pages = "235-240",
url = "https://hdl.handle.net/21.15107/rcub_vinar_12477"
}

Batalović, K., Antanasijević, T.,& Pašti, I.. (2023). DFT Study of Hydrogen Interaction With Nickel and Nickel Alloys. in TICMET23 : the 5th international conference of materials and engineering technology : Proceeding Book, 235-240.
https://hdl.handle.net/21.15107/rcub_vinar_12477

Batalović K, Antanasijević T, Pašti I. DFT Study of Hydrogen Interaction With Nickel and Nickel Alloys. in TICMET23 : the 5th international conference of materials and engineering technology : Proceeding Book. 2023;:235-240.
https://hdl.handle.net/21.15107/rcub_vinar_12477 .

Batalović, Katarina, Antanasijević, Tanja, Pašti, Igor, "DFT Study of Hydrogen Interaction With Nickel and Nickel Alloys" in TICMET23 : the 5th international conference of materials and engineering technology : Proceeding Book (2023):235-240,
https://hdl.handle.net/21.15107/rcub_vinar_12477 .

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  - CHAP
AU  - Batalović, Katarina
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/12474
PB  - New York : Nova Science Publishers
T2  - Advances in Materials Science Research. Volume 61
T1  - Tailoring Anatase Properties by Doping: From DFT to Machine Learning – A Review
SP  - 85
EP  - 108
UR  - https://hdl.handle.net/21.15107/rcub_vinar_12474
ER  - 

@inbook{
author = "Batalović, Katarina",
year = "2023",
publisher = "New York : Nova Science Publishers",
journal = "Advances in Materials Science Research. Volume 61",
booktitle = "Tailoring Anatase Properties by Doping: From DFT to Machine Learning – A Review",
pages = "85-108",
url = "https://hdl.handle.net/21.15107/rcub_vinar_12474"
}

Batalović, K.. (2023). Tailoring Anatase Properties by Doping: From DFT to Machine Learning – A Review. in Advances in Materials Science Research. Volume 61
New York : Nova Science Publishers., 85-108.
https://hdl.handle.net/21.15107/rcub_vinar_12474

Batalović K. Tailoring Anatase Properties by Doping: From DFT to Machine Learning – A Review. in Advances in Materials Science Research. Volume 61. 2023;:85-108.
https://hdl.handle.net/21.15107/rcub_vinar_12474 .

Batalović, Katarina, "Tailoring Anatase Properties by Doping: From DFT to Machine Learning – A Review" in Advances in Materials Science Research. Volume 61 (2023):85-108,
https://hdl.handle.net/21.15107/rcub_vinar_12474 .

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

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

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

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

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

TY  - CONF
AU  - Medić Ilić, Mirjana
AU  - Kuzmanović, Bojana
AU  - Paskaš Mamula, Bojana
AU  - Batalović, Katarina
AU  - Bundaleski, Nenad
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11241
AB  - Within the scope of this paper, a potential impact of noble metal particles on the surface of N-TiO2 and its catalytic properties is observed through correlation with contamination layer thickness. Owing to 'first principle' approach study, without additional experimental measurements or permanent damage to the surface of the samples, it is possible to obtain significant novel information based on a single measurement of the XPS spectra. Presented research demonstrated how the surface contamination layer in the case of samples based on N-TiO2 is related to the nature of two studied noble metals, indicating that Pd might serve as an important co-modifier to suppress surface contamination.
AB  - Kroz ovaj rad će biti sagledan uticaj čestica plemenitih metala na strukturu površine titanijum dioksida dopiranog azotom i katalitička svojstva kroz uticaj na debljinu sloja nečistoća. U ovakvom pristupu koji polazi od „prvih principa“ je bez dodatnih eksperimentalnih merenja i trajnog oštećenja površine uzoraka moguće dobiti značajne nove informacije korišćenjem rezultata jednom izvedenog merenja rendgenskog fotoelektronskog spektra. Dobijeni rezultati ukazuju na to da promene na površini uzoraka na bazi N-TiO2, do kojih dolazi zbog prisustva Pd, utiču na suzbijanje površinskih organskih nečistoća.
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  - Long-term air exposure surface modification-XPS first principle approach study
T1  - Ispitivanje promena na površini nakon dugotrajnog izlaganja vazduhu polazeći od prvih principa-XPS
SP  - 191
EP  - 195
UR  - https://hdl.handle.net/21.15107/rcub_vinar_11241
ER  - 

@conference{
author = "Medić Ilić, Mirjana and Kuzmanović, Bojana and Paskaš Mamula, Bojana and Batalović, Katarina and Bundaleski, Nenad",
year = "2023",
abstract = "Within the scope of this paper, a potential impact of noble metal particles on the surface of N-TiO2 and its catalytic properties is observed through correlation with contamination layer thickness. Owing to 'first principle' approach study, without additional experimental measurements or permanent damage to the surface of the samples, it is possible to obtain significant novel information based on a single measurement of the XPS spectra. Presented research demonstrated how the surface contamination layer in the case of samples based on N-TiO2 is related to the nature of two studied noble metals, indicating that Pd might serve as an important co-modifier to suppress surface contamination., Kroz ovaj rad će biti sagledan uticaj čestica plemenitih metala na strukturu površine titanijum dioksida dopiranog azotom i katalitička svojstva kroz uticaj na debljinu sloja nečistoća. U ovakvom pristupu koji polazi od „prvih principa“ je bez dodatnih eksperimentalnih merenja i trajnog oštećenja površine uzoraka moguće dobiti značajne nove informacije korišćenjem rezultata jednom izvedenog merenja rendgenskog fotoelektronskog spektra. Dobijeni rezultati ukazuju na to da promene na površini uzoraka na bazi N-TiO2, do kojih dolazi zbog prisustva Pd, utiču na suzbijanje površinskih organskih nečistoća.",
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 = "Long-term air exposure surface modification-XPS first principle approach study, Ispitivanje promena na površini nakon dugotrajnog izlaganja vazduhu polazeći od prvih principa-XPS",
pages = "191-195",
url = "https://hdl.handle.net/21.15107/rcub_vinar_11241"
}

Medić Ilić, M., Kuzmanović, B., Paskaš Mamula, B., Batalović, K.,& Bundaleski, N.. (2023). Long-term air exposure surface modification-XPS first principle approach study. in XXIV YuCorr International Conference : Proceedings
Beograd : Serbian Society of Corrosion and Materials Protection UISKOZAM = Udruženje inženjera Srbije za koroziju i zaštitu materijala UISKOZAM., 191-195.
https://hdl.handle.net/21.15107/rcub_vinar_11241

Medić Ilić M, Kuzmanović B, Paskaš Mamula B, Batalović K, Bundaleski N. Long-term air exposure surface modification-XPS first principle approach study. in XXIV YuCorr International Conference : Proceedings. 2023;:191-195.
https://hdl.handle.net/21.15107/rcub_vinar_11241 .

Medić Ilić, Mirjana, Kuzmanović, Bojana, Paskaš Mamula, Bojana, Batalović, Katarina, Bundaleski, Nenad, "Long-term air exposure surface modification-XPS first principle approach study" in XXIV YuCorr International Conference : Proceedings (2023):191-195,
https://hdl.handle.net/21.15107/rcub_vinar_11241 .

TY  - CONF
AU  - Kuzmanović, Bojana
AU  - Ivanović, Nenad
AU  - Tomić, Nataša
AU  - Paskaš Mamula, Bojana
AU  - Batalović, Katarina
AU  - Medić Ilić, Mirjana
AU  - Vujković, Milica
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11240
AB  - The emeraldine salt polyaniline/TiO2 composite (PANI_ES@TiO2_BA) was prepared by in situ chemical oxidation of aniline in the presence of the TiO2 brookite(74%)/anatase(26%) nanoparticles. Raman spectroscopy and Cyclic Voltammetry were used to examine the properties of the obtained composites and their charge storage performances. A significant decrease of the composite charging/discharging capacity indicates that the incorporation of 33 wt% of the brookite/anatase TiO2 nanoparticles into the PANI_ES matrix deteriorates the charge storage possibilities of the composite in comparison with the pure PANI_ES at a common scan rate of 20 mVs-1.
AB  - Kompozit polianilina u formi emeraldin soli/TiO2 (PANI_ES@TiO2_BA) je sintetisan in situ hemijskom oksidativnom polimerizacijom anilina u prisustvu nanočestica TiO2 brukit(74%)/anatas(26%). Za ispitivanje svojstava dobijenog kompozita i njegovih performansi za skladištenje naelektrisanja korišćena je metoda Ramanske spektroskopije i ciklična voltametrija. Značajno smanjenje kapaciteta punjenja/pražnjenja kompozita ukazuje na to da ugradnja 33 težinskih procenata (wt%) nanočestica brukit/anatas TiO2 u PANI_ES matricu smanjuje sposobnost skladištenja naelektrisanja u kompozitu u poređenju sa čistim PANI_ES, pri brzini polarizacije od 20 mVs-1.
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  - The influence of the brookite/anatase TiO2 nanoparticles on structural and electrochemical properties of conducting polyaniline form
T1  - Uticaj nanočestica brukit/anatas TiO2 na strukturna i elektrohemijska svojstva provodne forme polianilina
SP  - 184
EP  - 190
UR  - https://hdl.handle.net/21.15107/rcub_vinar_11240
ER  - 

@conference{
author = "Kuzmanović, Bojana and Ivanović, Nenad and Tomić, Nataša and Paskaš Mamula, Bojana and Batalović, Katarina and Medić Ilić, Mirjana and Vujković, Milica",
year = "2023",
abstract = "The emeraldine salt polyaniline/TiO2 composite (PANI_ES@TiO2_BA) was prepared by in situ chemical oxidation of aniline in the presence of the TiO2 brookite(74%)/anatase(26%) nanoparticles. Raman spectroscopy and Cyclic Voltammetry were used to examine the properties of the obtained composites and their charge storage performances. A significant decrease of the composite charging/discharging capacity indicates that the incorporation of 33 wt% of the brookite/anatase TiO2 nanoparticles into the PANI_ES matrix deteriorates the charge storage possibilities of the composite in comparison with the pure PANI_ES at a common scan rate of 20 mVs-1., Kompozit polianilina u formi emeraldin soli/TiO2 (PANI_ES@TiO2_BA) je sintetisan in situ hemijskom oksidativnom polimerizacijom anilina u prisustvu nanočestica TiO2 brukit(74%)/anatas(26%). Za ispitivanje svojstava dobijenog kompozita i njegovih performansi za skladištenje naelektrisanja korišćena je metoda Ramanske spektroskopije i ciklična voltametrija. Značajno smanjenje kapaciteta punjenja/pražnjenja kompozita ukazuje na to da ugradnja 33 težinskih procenata (wt%) nanočestica brukit/anatas TiO2 u PANI_ES matricu smanjuje sposobnost skladištenja naelektrisanja u kompozitu u poređenju sa čistim PANI_ES, pri brzini polarizacije od 20 mVs-1.",
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 = "The influence of the brookite/anatase TiO2 nanoparticles on structural and electrochemical properties of conducting polyaniline form, Uticaj nanočestica brukit/anatas TiO2 na strukturna i elektrohemijska svojstva provodne forme polianilina",
pages = "184-190",
url = "https://hdl.handle.net/21.15107/rcub_vinar_11240"
}

Kuzmanović, B., Ivanović, N., Tomić, N., Paskaš Mamula, B., Batalović, K., Medić Ilić, M.,& Vujković, M.. (2023). The influence of the brookite/anatase TiO2 nanoparticles on structural and electrochemical properties of conducting polyaniline form. in XXIV YuCorr International Conference : Proceedings
Beograd : Serbian Society of Corrosion and Materials Protection UISKOZAM = Udruženje inženjera Srbije za koroziju i zaštitu materijala UISKOZAM., 184-190.
https://hdl.handle.net/21.15107/rcub_vinar_11240

Kuzmanović B, Ivanović N, Tomić N, Paskaš Mamula B, Batalović K, Medić Ilić M, Vujković M. The influence of the brookite/anatase TiO2 nanoparticles on structural and electrochemical properties of conducting polyaniline form. in XXIV YuCorr International Conference : Proceedings. 2023;:184-190.
https://hdl.handle.net/21.15107/rcub_vinar_11240 .

Kuzmanović, Bojana, Ivanović, Nenad, Tomić, Nataša, Paskaš Mamula, Bojana, Batalović, Katarina, Medić Ilić, Mirjana, Vujković, Milica, "The influence of the brookite/anatase TiO2 nanoparticles on structural and electrochemical properties of conducting polyaniline form" in XXIV YuCorr International Conference : Proceedings (2023):184-190,
https://hdl.handle.net/21.15107/rcub_vinar_11240 .

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
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11292
PB  - Београд : Факултет за физичку хемију, Универзитет у Београду
C3  - Savremeni pravci istraživanja vodonika kao goriva budućnosti : knjiga sažetaka
T1  - Примена машинског учења у дизајну ефикасних енергетских материјала
T1  - Applying machine learning to the design of efficient energy materials
SP  - 53
EP  - 54
UR  - https://hdl.handle.net/21.15107/rcub_vinar_11292
ER  - 

@conference{
author = "Batalović, Katarina",
year = "2022",
publisher = "Београд : Факултет за физичку хемију, Универзитет у Београду",
journal = "Savremeni pravci istraživanja vodonika kao goriva budućnosti : knjiga sažetaka",
title = "Примена машинског учења у дизајну ефикасних енергетских материјала, Applying machine learning to the design of efficient energy materials",
pages = "53-54",
url = "https://hdl.handle.net/21.15107/rcub_vinar_11292"
}

Batalović, K.. (2022). Примена машинског учења у дизајну ефикасних енергетских материјала. in Savremeni pravci istraživanja vodonika kao goriva budućnosti : knjiga sažetaka
Београд : Факултет за физичку хемију, Универзитет у Београду., 53-54.
https://hdl.handle.net/21.15107/rcub_vinar_11292

Batalović K. Примена машинског учења у дизајну ефикасних енергетских материјала. in Savremeni pravci istraživanja vodonika kao goriva budućnosti : knjiga sažetaka. 2022;:53-54.
https://hdl.handle.net/21.15107/rcub_vinar_11292 .

Batalović, Katarina, "Примена машинског учења у дизајну ефикасних енергетских материјала" in Savremeni pravci istraživanja vodonika kao goriva budućnosti : knjiga sažetaka (2022):53-54,
https://hdl.handle.net/21.15107/rcub_vinar_11292 .

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  - Kuzmanović, Bojana
AU  - Batalović, Katarina
AU  - Paskaš Mamula, Bojana
AU  - Medić-Ilić, Mirjana
AU  - Vujković, Milica
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11288
AB  - Development of new and attractive generation of polymer devices for application in the field of energy storage that meets the requirements of safety and environmental sustainability is an ongoing challenge. The majority of previous scientific results reported that polyaniline-based supercapacitors use only aqueous acid solutions as electrolyte. [1] The aim of this work is to examine the redox activity of polyaniline emeraldine salt (PANI-ES) in an aqueous electrolyte of aluminum salt, that have been studied to a lesser extent and lacking the characterization of charge storage behavior. The advantage of employing aluminum among various post-lithium rechargeable systems has the advantage in the fact that it is the most abundant metal element in the Earth’s crust with one of the highest gravimetrical and volumetric energy densities. By combining experimental (cyclic voltammetry, chronopotentiometry, galvanic charge/discharge, AFM - Atomic Force Microscopy) and theoretical approaches (density functional theory - DFT), the redox mechanism of polyaniline in the aqueous Al-salt solution is explained. [2] Polyaniline has been shown to have higher Coulombic capacitance at the same charge and discharge current in aqueous aluminum nitrate solution (1M Al(NO3)3) than in hydrogen chloride electrolyte solution (1M HCl), which makes it a suitable electrode for supercapacitors. From a practical point of view, a supercapacitor based on polyaniline and an aqueous solution of Al(NO3)3 was constructed and tested in terms of capacitance, cycle time, and self-discharge. The capacitor shows high charge and discharge capacity (≈269 F g-1 at a current density of 10 A g-1) and relatively good capacity retention after 1000 charge and discharge cycles.
PB  - Belgrade : Faculty of Physical Chemistry, University of Belgrade
C3  - COIN2022 - Contemporary Batteries and Supercapacitors - International Symposium : Program and Book of Abstracts
T1  - Al-ions Charge Storage Ability of the Conductive Polyaniline Emeraldine Salt
SP  - 36
EP  - 36
UR  - https://hdl.handle.net/21.15107/rcub_vinar_11288
ER  - 

@conference{
author = "Kuzmanović, Bojana and Batalović, Katarina and Paskaš Mamula, Bojana and Medić-Ilić, Mirjana and Vujković, Milica",
year = "2022",
abstract = "Development of new and attractive generation of polymer devices for application in the field of energy storage that meets the requirements of safety and environmental sustainability is an ongoing challenge. The majority of previous scientific results reported that polyaniline-based supercapacitors use only aqueous acid solutions as electrolyte. [1] The aim of this work is to examine the redox activity of polyaniline emeraldine salt (PANI-ES) in an aqueous electrolyte of aluminum salt, that have been studied to a lesser extent and lacking the characterization of charge storage behavior. The advantage of employing aluminum among various post-lithium rechargeable systems has the advantage in the fact that it is the most abundant metal element in the Earth’s crust with one of the highest gravimetrical and volumetric energy densities. By combining experimental (cyclic voltammetry, chronopotentiometry, galvanic charge/discharge, AFM - Atomic Force Microscopy) and theoretical approaches (density functional theory - DFT), the redox mechanism of polyaniline in the aqueous Al-salt solution is explained. [2] Polyaniline has been shown to have higher Coulombic capacitance at the same charge and discharge current in aqueous aluminum nitrate solution (1M Al(NO3)3) than in hydrogen chloride electrolyte solution (1M HCl), which makes it a suitable electrode for supercapacitors. From a practical point of view, a supercapacitor based on polyaniline and an aqueous solution of Al(NO3)3 was constructed and tested in terms of capacitance, cycle time, and self-discharge. The capacitor shows high charge and discharge capacity (≈269 F g-1 at a current density of 10 A g-1) and relatively good capacity retention after 1000 charge and discharge cycles.",
publisher = "Belgrade : Faculty of Physical Chemistry, University of Belgrade",
journal = "COIN2022 - Contemporary Batteries and Supercapacitors - International Symposium : Program and Book of Abstracts",
title = "Al-ions Charge Storage Ability of the Conductive Polyaniline Emeraldine Salt",
pages = "36-36",
url = "https://hdl.handle.net/21.15107/rcub_vinar_11288"
}

Kuzmanović, B., Batalović, K., Paskaš Mamula, B., Medić-Ilić, M.,& Vujković, M.. (2022). Al-ions Charge Storage Ability of the Conductive Polyaniline Emeraldine Salt. in COIN2022 - Contemporary Batteries and Supercapacitors - International Symposium : Program and Book of Abstracts
Belgrade : Faculty of Physical Chemistry, University of Belgrade., 36-36.
https://hdl.handle.net/21.15107/rcub_vinar_11288

Kuzmanović B, Batalović K, Paskaš Mamula B, Medić-Ilić M, Vujković M. Al-ions Charge Storage Ability of the Conductive Polyaniline Emeraldine Salt. in COIN2022 - Contemporary Batteries and Supercapacitors - International Symposium : Program and Book of Abstracts. 2022;:36-36.
https://hdl.handle.net/21.15107/rcub_vinar_11288 .

Kuzmanović, Bojana, Batalović, Katarina, Paskaš Mamula, Bojana, Medić-Ilić, Mirjana, Vujković, Milica, "Al-ions Charge Storage Ability of the Conductive Polyaniline Emeraldine Salt" in COIN2022 - Contemporary Batteries and Supercapacitors - International Symposium : Program and Book of Abstracts (2022):36-36,
https://hdl.handle.net/21.15107/rcub_vinar_11288 .

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  - CONF
AU  - Batalović, Katarina
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11286
AB  - The prospect of hydrogen utilization in everyday energy demands led to significant efforts of the scientific community to improve materials for hydrogen production, storage, and utilization. Clean energy solutions rely on efficient and safe hydrogen storage, and storing hydrogen in various materials is possible. However, unsolved issues regarding the operational conditions of these materials, the kinetics of hydrogen release, and the volume and weight of the stored hydrogen per unit mass of material limit practical applications. [...]
C3  - 2022 Sustainable Energy Development International Conference Sub-Forum & China-Serbia Cooperation and Academic Exchange symposium
T1  - Theoretical tools for the investigation of hydrogen storage materials – from DFT to machine learning
UR  - https://hdl.handle.net/21.15107/rcub_vinar_11286
ER  - 

@conference{
author = "Batalović, Katarina",
year = "2022",
abstract = "The prospect of hydrogen utilization in everyday energy demands led to significant efforts of the scientific community to improve materials for hydrogen production, storage, and utilization. Clean energy solutions rely on efficient and safe hydrogen storage, and storing hydrogen in various materials is possible. However, unsolved issues regarding the operational conditions of these materials, the kinetics of hydrogen release, and the volume and weight of the stored hydrogen per unit mass of material limit practical applications. [...]",
journal = "2022 Sustainable Energy Development International Conference Sub-Forum & China-Serbia Cooperation and Academic Exchange symposium",
title = "Theoretical tools for the investigation of hydrogen storage materials – from DFT to machine learning",
url = "https://hdl.handle.net/21.15107/rcub_vinar_11286"
}

Batalović, K.. (2022). Theoretical tools for the investigation of hydrogen storage materials – from DFT to machine learning. in 2022 Sustainable Energy Development International Conference Sub-Forum & China-Serbia Cooperation and Academic Exchange symposium.
https://hdl.handle.net/21.15107/rcub_vinar_11286

Batalović K. Theoretical tools for the investigation of hydrogen storage materials – from DFT to machine learning. in 2022 Sustainable Energy Development International Conference Sub-Forum & China-Serbia Cooperation and Academic Exchange symposium. 2022;.
https://hdl.handle.net/21.15107/rcub_vinar_11286 .

Batalović, Katarina, "Theoretical tools for the investigation of hydrogen storage materials – from DFT to machine learning" in 2022 Sustainable Energy Development International Conference Sub-Forum & China-Serbia Cooperation and Academic Exchange symposium (2022),
https://hdl.handle.net/21.15107/rcub_vinar_11286 .

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

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

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

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

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