TY  - CONF
AU  - Tošić, Katarina
AU  - Mitrović Rajić, Anđela
AU  - Milošević Govedarović, Sanja
AU  - Mijaković, Sara
AU  - Vujačić Nikezić, Ana V.
AU  - Grbović Novaković, Jasmina
AU  - Paskaš Mamula, Bojana
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/12305
AB  - Pyrophyllite, a naturally abundant clay material, exhibits remarkable physicochemical characteristics. Its minimal electrical and thermal conductivity, low expansion rate, strong mechanical properties, and outstanding heat resistance make it a valuable resource across diverse industries. Pyrophyllite finds applications in sectors such as paper and plastic manufacturing, brick production, ceramics, cosmetics, rubber processing, and wastewater treatment. Furthermore, its versatility extends to the production of ceramic membranes for efficient water filtration. This paper presents the characterization of natural pyrophyllite ore subjected to ultrasonic treatment at varying time intervals. The ultrasonic treatment aims to eliminate hard phases such as quartz and calcite within the ore, thereby improving its sorption capabilities. The treated samples were subjected to analysis using SEM and XRD techniques. Morphological and structural analysis revealed that as the duration of ultrasonic treatment increased, the proportion of hard phases in the sample decreased. Additionally, this study evaluated the sorption properties of pyrophyllite. A comparative analysis was conducted between a raw clay sample containing various admixtures and a sample that underwent a 30-minute ultrasonic treatment. The sorption of a methylene blue solution after 24 hours in water was assessed, with UV-Vis analysis revealing that the efficiency of the sonically treated pyrophyllite exceeded 97%, whereas the raw ore exhibited approximately 89% efficiency over the same duration. These findings suggest that the removal of hard phases from pyrophyllite ore enhances its sorption properties
PB  - Belgrade : Institute of Technical Sciences of SASA
C3  - 21st Young Researchers' Conference Materials Sciences and Engineering : program and the book of abstracts
T1  - Improvement of sorption properties of natural clay pyrophyllite by ultrasonic treatment
SP  - 22
EP  - 22
UR  - https://hdl.handle.net/21.15107/rcub_vinar_12305
ER  - 

@conference{
author = "Tošić, Katarina and Mitrović Rajić, Anđela and Milošević Govedarović, Sanja and Mijaković, Sara and Vujačić Nikezić, Ana V. and Grbović Novaković, Jasmina and Paskaš Mamula, Bojana",
year = "2023",
abstract = "Pyrophyllite, a naturally abundant clay material, exhibits remarkable physicochemical characteristics. Its minimal electrical and thermal conductivity, low expansion rate, strong mechanical properties, and outstanding heat resistance make it a valuable resource across diverse industries. Pyrophyllite finds applications in sectors such as paper and plastic manufacturing, brick production, ceramics, cosmetics, rubber processing, and wastewater treatment. Furthermore, its versatility extends to the production of ceramic membranes for efficient water filtration. This paper presents the characterization of natural pyrophyllite ore subjected to ultrasonic treatment at varying time intervals. The ultrasonic treatment aims to eliminate hard phases such as quartz and calcite within the ore, thereby improving its sorption capabilities. The treated samples were subjected to analysis using SEM and XRD techniques. Morphological and structural analysis revealed that as the duration of ultrasonic treatment increased, the proportion of hard phases in the sample decreased. Additionally, this study evaluated the sorption properties of pyrophyllite. A comparative analysis was conducted between a raw clay sample containing various admixtures and a sample that underwent a 30-minute ultrasonic treatment. The sorption of a methylene blue solution after 24 hours in water was assessed, with UV-Vis analysis revealing that the efficiency of the sonically treated pyrophyllite exceeded 97%, whereas the raw ore exhibited approximately 89% efficiency over the same duration. These findings suggest that the removal of hard phases from pyrophyllite ore enhances its sorption properties",
publisher = "Belgrade : Institute of Technical Sciences of SASA",
journal = "21st Young Researchers' Conference Materials Sciences and Engineering : program and the book of abstracts",
title = "Improvement of sorption properties of natural clay pyrophyllite by ultrasonic treatment",
pages = "22-22",
url = "https://hdl.handle.net/21.15107/rcub_vinar_12305"
}

Tošić, K., Mitrović Rajić, A., Milošević Govedarović, S., Mijaković, S., Vujačić Nikezić, A. V., Grbović Novaković, J.,& Paskaš Mamula, B.. (2023). Improvement of sorption properties of natural clay pyrophyllite by ultrasonic treatment. in 21st Young Researchers' Conference Materials Sciences and Engineering : program and the book of abstracts
Belgrade : Institute of Technical Sciences of SASA., 22-22.
https://hdl.handle.net/21.15107/rcub_vinar_12305

Tošić K, Mitrović Rajić A, Milošević Govedarović S, Mijaković S, Vujačić Nikezić AV, Grbović Novaković J, Paskaš Mamula B. Improvement of sorption properties of natural clay pyrophyllite by ultrasonic treatment. in 21st Young Researchers' Conference Materials Sciences and Engineering : program and the book of abstracts. 2023;:22-22.
https://hdl.handle.net/21.15107/rcub_vinar_12305 .

Tošić, Katarina, Mitrović Rajić, Anđela, Milošević Govedarović, Sanja, Mijaković, Sara, Vujačić Nikezić, Ana V., Grbović Novaković, Jasmina, Paskaš Mamula, Bojana, "Improvement of sorption properties of natural clay pyrophyllite by ultrasonic treatment" in 21st Young Researchers' Conference Materials Sciences and Engineering : program and the book of abstracts (2023):22-22,
https://hdl.handle.net/21.15107/rcub_vinar_12305 .

TY  - CONF
AU  - Mijaković, Sara
AU  - Grbović Novaković, Jasmina
AU  - Tošić, Katarina
AU  - Mitrović Rajić, Anđela
AU  - Paskaš Mamula, Bojana
AU  - Vujačić Nikezić, Ana
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/12319
AB  - Nanocomposites synthesized by incorporating nanostructured materials within the interlayer spaces of clay minerals have gained tremendous interest lately, owing to their exceptional physicochemical properties and vast potential in various fields. This study focuses on the mechanochemical activation of pyrophyllite, a commonly used natural clay material, using AgNO3 at different concentrations (2, 5, and 10 wt%). The activation process involved grinding the materials for varying durations ranging from 20 to 320 minutes. The resulting samples were analyzed using FTIR, TGA, and DTA thermal analysis techniques, XRD, SEM with EDX as well as PSD method for particle size distribution analysis. The results have shown a homogeneous distribution of silver along the analyzed surface. The duration of grinding and the amount of added silver greatly influence the composite physicochemical properties.
PB  - Belgrade : Institute of Technical Sciences of SASA
C3  - 21st Young Researchers' Conference Materials Sciences and Engineering : program and the book of abstracts
T1  - Physicochemical characterization of mechanochemically activated pyrophyllite/Ag composites
SP  - 46
EP  - 46
UR  - https://hdl.handle.net/21.15107/rcub_vinar_12319
ER  - 

@conference{
author = "Mijaković, Sara and Grbović Novaković, Jasmina and Tošić, Katarina and Mitrović Rajić, Anđela and Paskaš Mamula, Bojana and Vujačić Nikezić, Ana",
year = "2023",
abstract = "Nanocomposites synthesized by incorporating nanostructured materials within the interlayer spaces of clay minerals have gained tremendous interest lately, owing to their exceptional physicochemical properties and vast potential in various fields. This study focuses on the mechanochemical activation of pyrophyllite, a commonly used natural clay material, using AgNO3 at different concentrations (2, 5, and 10 wt%). The activation process involved grinding the materials for varying durations ranging from 20 to 320 minutes. The resulting samples were analyzed using FTIR, TGA, and DTA thermal analysis techniques, XRD, SEM with EDX as well as PSD method for particle size distribution analysis. The results have shown a homogeneous distribution of silver along the analyzed surface. The duration of grinding and the amount of added silver greatly influence the composite physicochemical properties.",
publisher = "Belgrade : Institute of Technical Sciences of SASA",
journal = "21st Young Researchers' Conference Materials Sciences and Engineering : program and the book of abstracts",
title = "Physicochemical characterization of mechanochemically activated pyrophyllite/Ag composites",
pages = "46-46",
url = "https://hdl.handle.net/21.15107/rcub_vinar_12319"
}

Mijaković, S., Grbović Novaković, J., Tošić, K., Mitrović Rajić, A., Paskaš Mamula, B.,& Vujačić Nikezić, A.. (2023). Physicochemical characterization of mechanochemically activated pyrophyllite/Ag composites. in 21st Young Researchers' Conference Materials Sciences and Engineering : program and the book of abstracts
Belgrade : Institute of Technical Sciences of SASA., 46-46.
https://hdl.handle.net/21.15107/rcub_vinar_12319

Mijaković S, Grbović Novaković J, Tošić K, Mitrović Rajić A, Paskaš Mamula B, Vujačić Nikezić A. Physicochemical characterization of mechanochemically activated pyrophyllite/Ag composites. in 21st Young Researchers' Conference Materials Sciences and Engineering : program and the book of abstracts. 2023;:46-46.
https://hdl.handle.net/21.15107/rcub_vinar_12319 .

Mijaković, Sara, Grbović Novaković, Jasmina, Tošić, Katarina, Mitrović Rajić, Anđela, Paskaš Mamula, Bojana, Vujačić Nikezić, Ana, "Physicochemical characterization of mechanochemically activated pyrophyllite/Ag composites" in 21st Young Researchers' Conference Materials Sciences and Engineering : program and the book of abstracts (2023):46-46,
https://hdl.handle.net/21.15107/rcub_vinar_12319 .

TY  - CONF
AU  - Grbović Novaković, Jasmina
AU  - Mitrović Rajić, Anđela
AU  - Tošić, Katarina
AU  - Mijaković, Sara
AU  - Milošević Govedarović, Sanja
AU  - Vujačić Nikezić, Ana
AU  - Paskaš Mamula, Bojana
AU  - Kustura, Jasmina
AU  - Kurtanović, Enita
AU  - Halilhodžić, Belma
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/12508
AB  - The work aims to design a pyrophyllite-modified carbon paste electrode for pesticide detection in aqueous solutions. The structural and morphological characterization of natural pyrophyllite clay for Parsovići mine, Bosnia and Herzegovina, and mechanically modified pyrophyllite was performed using X-ray diffraction analysis (XRD), scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FTIR) and particle size analysis (PSD). The electrochemical characteristics of the constructed electrode were investigated using cyclic voltammetry in 1 mM K4Fe(CN)6 in 0.1 M KCl and 0.5 M H2SO4 and differential pulse stripping voltammetry in Britton- Robinson buffer at pH 2-8. It was shown that the maximum at + 0.96 V versus Ag/AgCl originates from oxidation by carbendazim at pH 4 in the Britton-Robinson buffer. The electrode designed in this way showed numerous advantages such as good stability and sensitivity. The developed analytical method is linear over the range of 1 ppm to 10 ppm with r=0.999 and a detection limit of 0.3 ppm.
PB  - Zenica : Univerzitet u Zenici, Metalurško-tehnološki fakultet
C3  - 14th Scientific - Research Symposium with International Participation "Metallic and Nonmetallic Materials" : Book of Abstracts with Electronic Edition of Proceedings = XIV Naučno - stručni simpozijum sa međunarodnim učešćem "Metalni i nemetalni materijali" : knjiga abstrakta sa elektronskim izdanjem Zbornika radova
T1  - Pyrophyllite-Modified Carbon Paste Electrode for Carbendazim Detection in Water and Food
SP  - 1
EP  - 9
UR  - https://hdl.handle.net/21.15107/rcub_vinar_12508
ER  - 

@conference{
author = "Grbović Novaković, Jasmina and Mitrović Rajić, Anđela and Tošić, Katarina and Mijaković, Sara and Milošević Govedarović, Sanja and Vujačić Nikezić, Ana and Paskaš Mamula, Bojana and Kustura, Jasmina and Kurtanović, Enita and Halilhodžić, Belma",
year = "2023",
abstract = "The work aims to design a pyrophyllite-modified carbon paste electrode for pesticide detection in aqueous solutions. The structural and morphological characterization of natural pyrophyllite clay for Parsovići mine, Bosnia and Herzegovina, and mechanically modified pyrophyllite was performed using X-ray diffraction analysis (XRD), scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FTIR) and particle size analysis (PSD). The electrochemical characteristics of the constructed electrode were investigated using cyclic voltammetry in 1 mM K4Fe(CN)6 in 0.1 M KCl and 0.5 M H2SO4 and differential pulse stripping voltammetry in Britton- Robinson buffer at pH 2-8. It was shown that the maximum at + 0.96 V versus Ag/AgCl originates from oxidation by carbendazim at pH 4 in the Britton-Robinson buffer. The electrode designed in this way showed numerous advantages such as good stability and sensitivity. The developed analytical method is linear over the range of 1 ppm to 10 ppm with r=0.999 and a detection limit of 0.3 ppm.",
publisher = "Zenica : Univerzitet u Zenici, Metalurško-tehnološki fakultet",
journal = "14th Scientific - Research Symposium with International Participation "Metallic and Nonmetallic Materials" : Book of Abstracts with Electronic Edition of Proceedings = XIV Naučno - stručni simpozijum sa međunarodnim učešćem "Metalni i nemetalni materijali" : knjiga abstrakta sa elektronskim izdanjem Zbornika radova",
title = "Pyrophyllite-Modified Carbon Paste Electrode for Carbendazim Detection in Water and Food",
pages = "1-9",
url = "https://hdl.handle.net/21.15107/rcub_vinar_12508"
}

Grbović Novaković, J., Mitrović Rajić, A., Tošić, K., Mijaković, S., Milošević Govedarović, S., Vujačić Nikezić, A., Paskaš Mamula, B., Kustura, J., Kurtanović, E.,& Halilhodžić, B.. (2023). Pyrophyllite-Modified Carbon Paste Electrode for Carbendazim Detection in Water and Food. in 14th Scientific - Research Symposium with International Participation "Metallic and Nonmetallic Materials" : Book of Abstracts with Electronic Edition of Proceedings = XIV Naučno - stručni simpozijum sa međunarodnim učešćem "Metalni i nemetalni materijali" : knjiga abstrakta sa elektronskim izdanjem Zbornika radova
Zenica : Univerzitet u Zenici, Metalurško-tehnološki fakultet., 1-9.
https://hdl.handle.net/21.15107/rcub_vinar_12508

Grbović Novaković J, Mitrović Rajić A, Tošić K, Mijaković S, Milošević Govedarović S, Vujačić Nikezić A, Paskaš Mamula B, Kustura J, Kurtanović E, Halilhodžić B. Pyrophyllite-Modified Carbon Paste Electrode for Carbendazim Detection in Water and Food. in 14th Scientific - Research Symposium with International Participation "Metallic and Nonmetallic Materials" : Book of Abstracts with Electronic Edition of Proceedings = XIV Naučno - stručni simpozijum sa međunarodnim učešćem "Metalni i nemetalni materijali" : knjiga abstrakta sa elektronskim izdanjem Zbornika radova. 2023;:1-9.
https://hdl.handle.net/21.15107/rcub_vinar_12508 .

Grbović Novaković, Jasmina, Mitrović Rajić, Anđela, Tošić, Katarina, Mijaković, Sara, Milošević Govedarović, Sanja, Vujačić Nikezić, Ana, Paskaš Mamula, Bojana, Kustura, Jasmina, Kurtanović, Enita, Halilhodžić, Belma, "Pyrophyllite-Modified Carbon Paste Electrode for Carbendazim Detection in Water and Food" in 14th Scientific - Research Symposium with International Participation "Metallic and Nonmetallic Materials" : Book of Abstracts with Electronic Edition of Proceedings = XIV Naučno - stručni simpozijum sa međunarodnim učešćem "Metalni i nemetalni materijali" : knjiga abstrakta sa elektronskim izdanjem Zbornika radova (2023):1-9,
https://hdl.handle.net/21.15107/rcub_vinar_12508 .

TY  - CONF
AU  - Mitrović Rajić, Anđela
AU  - Tošić, Katarina
AU  - Mijaković, Sara
AU  - Milošević Govedarović, Sanja
AU  - Vujačić Nikezić, Ana
AU  - Paskaš Mamula, Bojana
AU  - Grbović Novaković, Jasmina
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/12513
AB  - Ovaj rad ima za cilj da dizajnira elektrodu od ugljenične paste modifikovanu pirofilitom za
potencijalnu upotrebu za detekciju pesticida u vodenim rastvorima. Strukturna i morfološka
karakterizacija prirodne gline pirofilit i mehanički modifikovanog pirofilita urađena je
rendgenostrukturnom analizom i skenirajućom elektronskom mikroskopijom. Elektrohemijske
karakteristike ove elektrode ispitivane su cikličnom voltametrijom u 1 mM K4Fe(CN)6 u 0,1 M
KCl i 0,5 M H2SO4 i diferencijalnom pulsnom „striping“ voltametrijom u Briton-Robinsonovom
puferu na pH 4. Pokazano je da maksimum na + 0,96 V u odnosu na Ag/AgCl elektrodu potiče
od oksidacije karbendazima na pH 4 u Briton-Robinsonovom puferu. Dobru stabilnost i
osetljivost pokazala je elektroda koja je sadržala 50% ugljenične paste i 50% pirofilita mehanički
modifikovanog 15 minuta u mlinu sa kuglama. Razvijena metoda je linearna u opsegu od 1 ppm
do 10 ppm sa r= 0,999 i granicom detekcije od 0,3 ppm.
PB  - Novi Sad : Prirodno-matematički fakultet
C3  - 10. memorijalni naučni skup iz zaštite životne sredine "docent dr Milena Dalmacija" : Knjiga radova
T1  - Detekcija fungicida karbendazima u vodi primenom elektrode od ugljenične paste modifikovane pirofilitom
UR  - https://hdl.handle.net/21.15107/rcub_vinar_12513
ER  - 

@conference{
author = "Mitrović Rajić, Anđela and Tošić, Katarina and Mijaković, Sara and Milošević Govedarović, Sanja and Vujačić Nikezić, Ana and Paskaš Mamula, Bojana and Grbović Novaković, Jasmina",
year = "2023",
abstract = "Ovaj rad ima za cilj da dizajnira elektrodu od ugljenične paste modifikovanu pirofilitom za
potencijalnu upotrebu za detekciju pesticida u vodenim rastvorima. Strukturna i morfološka
karakterizacija prirodne gline pirofilit i mehanički modifikovanog pirofilita urađena je
rendgenostrukturnom analizom i skenirajućom elektronskom mikroskopijom. Elektrohemijske
karakteristike ove elektrode ispitivane su cikličnom voltametrijom u 1 mM K4Fe(CN)6 u 0,1 M
KCl i 0,5 M H2SO4 i diferencijalnom pulsnom „striping“ voltametrijom u Briton-Robinsonovom
puferu na pH 4. Pokazano je da maksimum na + 0,96 V u odnosu na Ag/AgCl elektrodu potiče
od oksidacije karbendazima na pH 4 u Briton-Robinsonovom puferu. Dobru stabilnost i
osetljivost pokazala je elektroda koja je sadržala 50% ugljenične paste i 50% pirofilita mehanički
modifikovanog 15 minuta u mlinu sa kuglama. Razvijena metoda je linearna u opsegu od 1 ppm
do 10 ppm sa r= 0,999 i granicom detekcije od 0,3 ppm.",
publisher = "Novi Sad : Prirodno-matematički fakultet",
journal = "10. memorijalni naučni skup iz zaštite životne sredine "docent dr Milena Dalmacija" : Knjiga radova",
title = "Detekcija fungicida karbendazima u vodi primenom elektrode od ugljenične paste modifikovane pirofilitom",
url = "https://hdl.handle.net/21.15107/rcub_vinar_12513"
}

Mitrović Rajić, A., Tošić, K., Mijaković, S., Milošević Govedarović, S., Vujačić Nikezić, A., Paskaš Mamula, B.,& Grbović Novaković, J.. (2023). Detekcija fungicida karbendazima u vodi primenom elektrode od ugljenične paste modifikovane pirofilitom. in 10. memorijalni naučni skup iz zaštite životne sredine "docent dr Milena Dalmacija" : Knjiga radova
Novi Sad : Prirodno-matematički fakultet..
https://hdl.handle.net/21.15107/rcub_vinar_12513

Mitrović Rajić A, Tošić K, Mijaković S, Milošević Govedarović S, Vujačić Nikezić A, Paskaš Mamula B, Grbović Novaković J. Detekcija fungicida karbendazima u vodi primenom elektrode od ugljenične paste modifikovane pirofilitom. in 10. memorijalni naučni skup iz zaštite životne sredine "docent dr Milena Dalmacija" : Knjiga radova. 2023;.
https://hdl.handle.net/21.15107/rcub_vinar_12513 .

Mitrović Rajić, Anđela, Tošić, Katarina, Mijaković, Sara, Milošević Govedarović, Sanja, Vujačić Nikezić, Ana, Paskaš Mamula, Bojana, Grbović Novaković, Jasmina, "Detekcija fungicida karbendazima u vodi primenom elektrode od ugljenične paste modifikovane pirofilitom" in 10. memorijalni naučni skup iz zaštite životne sredine "docent dr Milena Dalmacija" : Knjiga radova (2023),
https://hdl.handle.net/21.15107/rcub_vinar_12513 .

TY  - JOUR
AU  - Mitrović Rajić, Anđela
AU  - Pantić, Tijana
AU  - Milošević-Govedarović, Sanja
AU  - Paskaš Mamula, Bojana
AU  - Filipović, Nenad
AU  - Grbović Novaković, Jasmina
AU  - Dimitrijević, Silvana
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/12882
AB  - The effect of mechanical milling on the thermal behavior of pyrophyllite ore from a deposit in Parsovići, Bosnia and Herzegovina, was characterized by X-ray powder diffraction, Fourier transform infrared spectroscopy, scanning electron microscopy, and Particle size distribution. The thermal behavior of the material was followed by thermogravimetric and differential thermal analysis and correlated to its microstructural properties. The Williamson-Hall model was used to calculate the crystallite size and microstrain. Mechanochemical treatment of pyrophyllite ore produced a substantial structural modification, mainly along the c axis, resulting in disorder and partial degradation of the crystal structure of the ore. The particle size diminution, induced defects, and microstrain in the crystal lattice cause decrease in the peak intensity until the final disappearance. As confirmed by scanning electron microscopy and particle-size-distribution analysis, the surface area and the agglomeration is more pronounced as grinding time increases. Dehydroxylation of the minerals in the unmilled ore was realized at 716oC confirm by FTIR analysis. The endothermic peak that corresponds to dehydroxylation is shifted toward lower temperatures and becomes broad giving rise to the formation of amorphous SiO2 as milling time increases.
T2  - Science of Sintering
T1  - Influence of mechanochemical activation on the thermal behavior of pyrophyllite
VL  - 55
SP  - 453
EP  - 467
DO  - 10.2298/SOS220715018M
ER  - 

@article{
author = "Mitrović Rajić, Anđela and Pantić, Tijana and Milošević-Govedarović, Sanja and Paskaš Mamula, Bojana and Filipović, Nenad and Grbović Novaković, Jasmina and Dimitrijević, Silvana",
year = "2023",
abstract = "The effect of mechanical milling on the thermal behavior of pyrophyllite ore from a deposit in Parsovići, Bosnia and Herzegovina, was characterized by X-ray powder diffraction, Fourier transform infrared spectroscopy, scanning electron microscopy, and Particle size distribution. The thermal behavior of the material was followed by thermogravimetric and differential thermal analysis and correlated to its microstructural properties. The Williamson-Hall model was used to calculate the crystallite size and microstrain. Mechanochemical treatment of pyrophyllite ore produced a substantial structural modification, mainly along the c axis, resulting in disorder and partial degradation of the crystal structure of the ore. The particle size diminution, induced defects, and microstrain in the crystal lattice cause decrease in the peak intensity until the final disappearance. As confirmed by scanning electron microscopy and particle-size-distribution analysis, the surface area and the agglomeration is more pronounced as grinding time increases. Dehydroxylation of the minerals in the unmilled ore was realized at 716oC confirm by FTIR analysis. The endothermic peak that corresponds to dehydroxylation is shifted toward lower temperatures and becomes broad giving rise to the formation of amorphous SiO2 as milling time increases.",
journal = "Science of Sintering",
title = "Influence of mechanochemical activation on the thermal behavior of pyrophyllite",
volume = "55",
pages = "453-467",
doi = "10.2298/SOS220715018M"
}

Mitrović Rajić, A., Pantić, T., Milošević-Govedarović, S., Paskaš Mamula, B., Filipović, N., Grbović Novaković, J.,& Dimitrijević, S.. (2023). Influence of mechanochemical activation on the thermal behavior of pyrophyllite. in Science of Sintering, 55, 453-467.
https://doi.org/10.2298/SOS220715018M

Mitrović Rajić A, Pantić T, Milošević-Govedarović S, Paskaš Mamula B, Filipović N, Grbović Novaković J, Dimitrijević S. Influence of mechanochemical activation on the thermal behavior of pyrophyllite. in Science of Sintering. 2023;55:453-467.
doi:10.2298/SOS220715018M .

Mitrović Rajić, Anđela, Pantić, Tijana, Milošević-Govedarović, Sanja, Paskaš Mamula, Bojana, Filipović, Nenad, Grbović Novaković, Jasmina, Dimitrijević, Silvana, "Influence of mechanochemical activation on the thermal behavior of pyrophyllite" in Science of Sintering, 55 (2023):453-467,
https://doi.org/10.2298/SOS220715018M . .

TY  - CONF
AU  - Grbović Novaković,  Jasmina
AU  - Mitrović Rajić, Anđela
AU  - Pantić, T.
AU  - Milošević Govedarović, Sanja
AU  - Novaković, Nikola
AU  - Rmuš Mravik, Jelena
AU  - Paskaš-Mamula, Bojana
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/12738
AB  - The main goal is to develop electrode material for the detection of traces of pesticides in food and water in a wide range of pH values. The leading idea is to use natural clay pyrophyllite to modify carbon paste electrode. SPEX Mixer/Mill 5100 is used for mechanochemical modification. The changes in the structure of pyrophyllite before and after the grinding process were studied by means of PSD, XRD, FTIR, and DTA-TG [1]. The electrochemical behavior of the sensor was followed using differential pulse stripping voltammetry (DPSV). It is shown that obtained material can be used as electrodes in electrochemical sensors for pesticide detection in a wide range of pH.
PB  - Zagreb, Croatia : Ruđer Bošković Institute
C3  - Solid-State Science & Research Meeting : Book of abstracts and programme
T1  - Pyrophyllite modified carbon-based electrode
UR  - https://hdl.handle.net/21.15107/rcub_vinar_12738
ER  - 

@conference{
author = "Grbović Novaković,  Jasmina and Mitrović Rajić, Anđela and Pantić, T. and Milošević Govedarović, Sanja and Novaković, Nikola and Rmuš Mravik, Jelena and Paskaš-Mamula, Bojana",
year = "2023",
abstract = "The main goal is to develop electrode material for the detection of traces of pesticides in food and water in a wide range of pH values. The leading idea is to use natural clay pyrophyllite to modify carbon paste electrode. SPEX Mixer/Mill 5100 is used for mechanochemical modification. The changes in the structure of pyrophyllite before and after the grinding process were studied by means of PSD, XRD, FTIR, and DTA-TG [1]. The electrochemical behavior of the sensor was followed using differential pulse stripping voltammetry (DPSV). It is shown that obtained material can be used as electrodes in electrochemical sensors for pesticide detection in a wide range of pH.",
publisher = "Zagreb, Croatia : Ruđer Bošković Institute",
journal = "Solid-State Science & Research Meeting : Book of abstracts and programme",
title = "Pyrophyllite modified carbon-based electrode",
url = "https://hdl.handle.net/21.15107/rcub_vinar_12738"
}

Grbović Novaković, J., Mitrović Rajić, A., Pantić, T., Milošević Govedarović, S., Novaković, N., Rmuš Mravik, J.,& Paskaš-Mamula, B.. (2023). Pyrophyllite modified carbon-based electrode. in Solid-State Science & Research Meeting : Book of abstracts and programme
Zagreb, Croatia : Ruđer Bošković Institute..
https://hdl.handle.net/21.15107/rcub_vinar_12738

Grbović Novaković J, Mitrović Rajić A, Pantić T, Milošević Govedarović S, Novaković N, Rmuš Mravik J, Paskaš-Mamula B. Pyrophyllite modified carbon-based electrode. in Solid-State Science & Research Meeting : Book of abstracts and programme. 2023;.
https://hdl.handle.net/21.15107/rcub_vinar_12738 .

Grbović Novaković,  Jasmina, Mitrović Rajić, Anđela, Pantić, T., Milošević Govedarović, Sanja, Novaković, Nikola, Rmuš Mravik, Jelena, Paskaš-Mamula, Bojana, "Pyrophyllite modified carbon-based electrode" in Solid-State Science & Research Meeting : Book of abstracts and programme (2023),
https://hdl.handle.net/21.15107/rcub_vinar_12738 .

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  - JOUR
AU  - Pantić, Tijana
AU  - Paskaš Mamula, Bojana
AU  - Soderžnik, Žagar K.
AU  - Kurko, Sandra
AU  - Milanović, Igor
AU  - Novaković, Nikola
AU  - Šturm, S.
AU  - Drev, Sandra
AU  - Grbović-Novaković, Jasmina
AU  - Milošević Govedarović, Sanja S.
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11029
AB  - In this paper hydrogen sorption properties of Mg–V multilayer thin films are studied. Thin films are synthesized by means of RF magnetron sputtering. Further modification of material is done using low energy H ion irradiation. The hydrogen sorption properties and kinetics are assessed using TOF-ERDA, in situ optical microscopy coupled with TDS, and TEM analysis. The results of TOF-ERDA indicate full hydrogenation of samples, although the presence of oxygen throughout the film is observed. It corresponds to the formation of MgO, also confirmed by EELS results with hydride plasmon peak hindered by MgO peak. Hydrogenation causes severe damage to the surface of the film and fragmentation of the V layer. TDS and optical analysis indicate lower desorption temperatures for thinner films. The desorption onset does not depend on defects concentration. The kinetic analysis further shows that the apparent activation energy for the thinner film is two times lower.
T2  - International Journal of Hydrogen Energy
T1  - The influence of defects on hydrogen sorption from Mg–V thin films
VL  - InPress
DO  - 10.1016/j.ijhydene.2023.04.079
ER  - 

@article{
author = "Pantić, Tijana and Paskaš Mamula, Bojana and Soderžnik, Žagar K. and Kurko, Sandra and Milanović, Igor and Novaković, Nikola and Šturm, S. and Drev, Sandra and Grbović-Novaković, Jasmina and Milošević Govedarović, Sanja S.",
year = "2023",
abstract = "In this paper hydrogen sorption properties of Mg–V multilayer thin films are studied. Thin films are synthesized by means of RF magnetron sputtering. Further modification of material is done using low energy H ion irradiation. The hydrogen sorption properties and kinetics are assessed using TOF-ERDA, in situ optical microscopy coupled with TDS, and TEM analysis. The results of TOF-ERDA indicate full hydrogenation of samples, although the presence of oxygen throughout the film is observed. It corresponds to the formation of MgO, also confirmed by EELS results with hydride plasmon peak hindered by MgO peak. Hydrogenation causes severe damage to the surface of the film and fragmentation of the V layer. TDS and optical analysis indicate lower desorption temperatures for thinner films. The desorption onset does not depend on defects concentration. The kinetic analysis further shows that the apparent activation energy for the thinner film is two times lower.",
journal = "International Journal of Hydrogen Energy",
title = "The influence of defects on hydrogen sorption from Mg–V thin films",
volume = "InPress",
doi = "10.1016/j.ijhydene.2023.04.079"
}

Pantić, T., Paskaš Mamula, B., Soderžnik, Ž. K., Kurko, S., Milanović, I., Novaković, N., Šturm, S., Drev, S., Grbović-Novaković, J.,& Milošević Govedarović, S. S.. (2023). The influence of defects on hydrogen sorption from Mg–V thin films. in International Journal of Hydrogen Energy, InPress.
https://doi.org/10.1016/j.ijhydene.2023.04.079

Pantić T, Paskaš Mamula B, Soderžnik ŽK, Kurko S, Milanović I, Novaković N, Šturm S, Drev S, Grbović-Novaković J, Milošević Govedarović SS. The influence of defects on hydrogen sorption from Mg–V thin films. in International Journal of Hydrogen Energy. 2023;InPress.
doi:10.1016/j.ijhydene.2023.04.079 .

Pantić, Tijana, Paskaš Mamula, Bojana, Soderžnik, Žagar K., Kurko, Sandra, Milanović, Igor, Novaković, Nikola, Šturm, S., Drev, Sandra, Grbović-Novaković, Jasmina, Milošević Govedarović, Sanja S., "The influence of defects on hydrogen sorption from Mg–V thin films" in International Journal of Hydrogen Energy, InPress (2023),
https://doi.org/10.1016/j.ijhydene.2023.04.079 . .

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
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  - 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  - CONF
AU  - Paskaš Mamula, Bojana
AU  - Milanović, Igor
AU  - Kuzmanović, Bojana
AU  - Biliškov, Nikola
AU  - Novaković, Nikola
PY  - 2021
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11297
AB  - Ammonia borane – AB (formula: NH3-BH3) has been known for its extraordinary gravimetric hydrogen capacity (nearly 20 wt.%) and is therefore considered as promising hydrogen storage material. However, there are several drawbacks to overcome, namely dehydrogenation kinetics is rather poor, and three-step desorption releases contaminated hydrogen with each subsequent step requiring significantly higher temperature. In addition, there are detrimental by-products (e.g., borasine, diborane) that also limit its practical application. Eliminating at least borasine release is possible through the reaction of alkali metal (M=Li, Na) with AB and producing monometallic amidoborane salts MAB. In this paper, electronic structure calculations and the analysis of charge density topology of pure AB, lithium, and sodium amidoboranes were performed in order to investigate cohesion and bonding nature. The influence of the specific alkali metal substitution will be assessed using calculated IR and Raman spectra and analysis of vibrational bands in comparison to pure AB.
PB  - Belgrade : Faculty of Physical Chemistry, University of Belgrade
C3  - 4IMMSERA - 4th International Meeting on Materials Science for Energy Related Applications
T1  - Interaction of light alkali metals with ammonia borane: a theoretical study
SP  - 17
UR  - https://hdl.handle.net/21.15107/rcub_vinar_11297
ER  - 

@conference{
author = "Paskaš Mamula, Bojana and Milanović, Igor and Kuzmanović, Bojana and Biliškov, Nikola and Novaković, Nikola",
year = "2021",
abstract = "Ammonia borane – AB (formula: NH3-BH3) has been known for its extraordinary gravimetric hydrogen capacity (nearly 20 wt.%) and is therefore considered as promising hydrogen storage material. However, there are several drawbacks to overcome, namely dehydrogenation kinetics is rather poor, and three-step desorption releases contaminated hydrogen with each subsequent step requiring significantly higher temperature. In addition, there are detrimental by-products (e.g., borasine, diborane) that also limit its practical application. Eliminating at least borasine release is possible through the reaction of alkali metal (M=Li, Na) with AB and producing monometallic amidoborane salts MAB. In this paper, electronic structure calculations and the analysis of charge density topology of pure AB, lithium, and sodium amidoboranes were performed in order to investigate cohesion and bonding nature. The influence of the specific alkali metal substitution will be assessed using calculated IR and Raman spectra and analysis of vibrational bands in comparison to pure AB.",
publisher = "Belgrade : Faculty of Physical Chemistry, University of Belgrade",
journal = "4IMMSERA - 4th International Meeting on Materials Science for Energy Related Applications",
title = "Interaction of light alkali metals with ammonia borane: a theoretical study",
pages = "17",
url = "https://hdl.handle.net/21.15107/rcub_vinar_11297"
}

Paskaš Mamula, B., Milanović, I., Kuzmanović, B., Biliškov, N.,& Novaković, N.. (2021). Interaction of light alkali metals with ammonia borane: a theoretical study. in 4IMMSERA - 4th International Meeting on Materials Science for Energy Related Applications
Belgrade : Faculty of Physical Chemistry, University of Belgrade., 17.
https://hdl.handle.net/21.15107/rcub_vinar_11297

Paskaš Mamula B, Milanović I, Kuzmanović B, Biliškov N, Novaković N. Interaction of light alkali metals with ammonia borane: a theoretical study. in 4IMMSERA - 4th International Meeting on Materials Science for Energy Related Applications. 2021;:17.
https://hdl.handle.net/21.15107/rcub_vinar_11297 .

Paskaš Mamula, Bojana, Milanović, Igor, Kuzmanović, Bojana, Biliškov, Nikola, Novaković, Nikola, "Interaction of light alkali metals with ammonia borane: a theoretical study" in 4IMMSERA - 4th International Meeting on Materials Science for Energy Related Applications (2021):17,
https://hdl.handle.net/21.15107/rcub_vinar_11297 .

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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