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

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

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

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

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

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

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

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

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

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

TY  - CONF
AU  - Batalović, Katarina
AU  - Medić Ilić, Mirjana
AU  - Kuzmanović, Bojana
AU  - Paskaš Mamula, Bojana
AU  - Radaković, Jana
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11243
AB  - The development of novel materials is seen as the key approach to improvements in the performance of Li-ion batteries. Recently, conversion-type electrodes have been demonstrated to improve battery capacity and energy density. Metal hydrides are considered promising anode materials, while some hydride materials are also considered solid ionic conductors. In this research, we rely on the machine learning approach to predict the properties of novel anode materials depending on hydride conversion reactions. We limit our search to Mg-containing intermetallic compounds and screen a vast database of optimized crystal structures obtained using density functional theory calculations. The composition and crystal structure of selected metals/intermetallics are input for a graph neural network-based machine learning model to predict hydride formation enthalpy and equilibrium electrode potential vs. Li+ /Li0 . Among 245 intermetallic compounds found to be satisfactory as anode materials, we particularly discuss La-Mg-X intermetallics. The work demonstrates the advantages of combining artificial intelligence tools and theoretical approaches with experimental results for property prediction and fast screening of vast combinatorial space.
AB  - Brojna istraživanja usmerena su na razvoj novih materijala kao ključnog pristupa u poboljšanju performansi litijum-jonskih baterija. Poslednjih godina posebno se ispituju konverzione elektrode koje omogućavaju veće kapacitete i gustine energija. Posebno, metalni hidridi se ispituju kao pogodni materijali za anode konverzionog tipa, dok se takođe neki hidridi ispituju i kao pogodni jonski provodnici. U ovom radu koristimo modele mašinskog učenja za predviđanje osobina novih anodnih materijala, oslanjajući se na reakcije konverzije hidrida. Pretraga novih intermetalnih jedinjenja ograničana je na one koji sadrže magnezijum, a kao izvor podataka korišćene su dostupne baze kristalnih struktura oprimizovanih proračunima zasnovanim na teoriji funkcionala gustine. Sastav i kristalna struktura odabranih metala/intermetalnih jedinjenja korišćeni su kao ulazni podaci za model mašinskog učenja zasnovan na graf neuronskim mrežama. Na taj način predviđene su entalpije formiranja hidrida i ravnotežni elektrodni potencijali u odnosu na Li+/Li0. Od 245 intermetalnih jedinjenja koja zadovoljavaju uslov za anodni materijal izdvojena su i diskutovana ternarna jedinjenja La-Mg-X. Ovaj rad pokazuje prednost kombinovanja alata veštačke inteligencije i teorijskih pristupa sa eksperimentalnim radom u cilju predviđanja osobina novih materijala i brze pretrage velikog prostora mogućih intermetalnih jedinjenja.
PB  - Beograd : Serbian Society of Corrosion and Materials Protection UISKOZAM = Udruženje inženjera Srbije za koroziju i zaštitu materijala UISKOZAM
C3  - XXIV YuCorr International Conference : Proceedings
T1  - Machine learning assisted screening of materials for Li-ion batteries
T1  - Razvoj materijala za litijum-jonske baterije korišćenjem mašinskog učenja
SP  - 65
EP  - 70
UR  - https://hdl.handle.net/21.15107/rcub_vinar_11243
ER  - 

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

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

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

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

TY  - 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  - 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  - JOUR
AU  - Milanović, Igor
AU  - Milošević Govedarović, Sanja S.
AU  - Kurko, Sandra V.
AU  - Medić-Ilić, Mirjana
AU  - Rajnović, Dragan
AU  - Cvetković, Slobodan M.
AU  - Grbović-Novaković, Jasmina
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10398
AB  - MgH2 based composites combined with NaNH2 were synthesized by mechanical milling for three different milling times ranging from 15 to 60 minutes. Microstructure and particle size of the samples were analyzed by SEM microscopy while desorption properties were followed by Thermal Desorption Spectroscopy (TDS). The kinetic properties of NaNH2-MgH2 composites were investigated by isoconversional kinetic method as implemented in code developed by our group. Composites show hydrogen desorption peaks shifted to lower temperatures in comparison to mechanically modified and as received MgH2. All NaNH2-MgH2 composites show enhanced kinetics with lowered apparent activation energy (Ea) in comparison to milled MgH2. The mechanism of desorption changes from Avrami–Erofeev n = 3 for as received MgH2 to Avrami–Erofeev n = 4 for composite materials. The change from 3 to 4 can be due to the modification of the nucleation process or a change in the dimensionality of the growth. Those high values of n disregard a diffusion control as a rate limiting step. It has been shown that there is a synergistic effect on the enhanced hydrogen storage performance of chemical reaction and structural changes caused by ball milling. This can be used as a starting point for synthesis of innovative hydrogen storage materials.
T2  - International Journal of Hydrogen Energy
T1  - Improving of hydrogen desorption kinetics of MgH2 by NaNH2 addition: Interplay between microstructure and chemical reaction
VL  - 47
IS  - 69
SP  - 29858
EP  - 29865
DO  - 10.1016/j.ijhydene.2022.06.302
ER  - 

@article{
author = "Milanović, Igor and Milošević Govedarović, Sanja S. and Kurko, Sandra V. and Medić-Ilić, Mirjana and Rajnović, Dragan and Cvetković, Slobodan M. and Grbović-Novaković, Jasmina",
year = "2022",
abstract = "MgH2 based composites combined with NaNH2 were synthesized by mechanical milling for three different milling times ranging from 15 to 60 minutes. Microstructure and particle size of the samples were analyzed by SEM microscopy while desorption properties were followed by Thermal Desorption Spectroscopy (TDS). The kinetic properties of NaNH2-MgH2 composites were investigated by isoconversional kinetic method as implemented in code developed by our group. Composites show hydrogen desorption peaks shifted to lower temperatures in comparison to mechanically modified and as received MgH2. All NaNH2-MgH2 composites show enhanced kinetics with lowered apparent activation energy (Ea) in comparison to milled MgH2. The mechanism of desorption changes from Avrami–Erofeev n = 3 for as received MgH2 to Avrami–Erofeev n = 4 for composite materials. The change from 3 to 4 can be due to the modification of the nucleation process or a change in the dimensionality of the growth. Those high values of n disregard a diffusion control as a rate limiting step. It has been shown that there is a synergistic effect on the enhanced hydrogen storage performance of chemical reaction and structural changes caused by ball milling. This can be used as a starting point for synthesis of innovative hydrogen storage materials.",
journal = "International Journal of Hydrogen Energy",
title = "Improving of hydrogen desorption kinetics of MgH2 by NaNH2 addition: Interplay between microstructure and chemical reaction",
volume = "47",
number = "69",
pages = "29858-29865",
doi = "10.1016/j.ijhydene.2022.06.302"
}

Milanović, I., Milošević Govedarović, S. S., Kurko, S. V., Medić-Ilić, M., Rajnović, D., Cvetković, S. M.,& Grbović-Novaković, J.. (2022). Improving of hydrogen desorption kinetics of MgH2 by NaNH2 addition: Interplay between microstructure and chemical reaction. in International Journal of Hydrogen Energy, 47(69), 29858-29865.
https://doi.org/10.1016/j.ijhydene.2022.06.302

Milanović I, Milošević Govedarović SS, Kurko SV, Medić-Ilić M, Rajnović D, Cvetković SM, Grbović-Novaković J. Improving of hydrogen desorption kinetics of MgH2 by NaNH2 addition: Interplay between microstructure and chemical reaction. in International Journal of Hydrogen Energy. 2022;47(69):29858-29865.
doi:10.1016/j.ijhydene.2022.06.302 .

Milanović, Igor, Milošević Govedarović, Sanja S., Kurko, Sandra V., Medić-Ilić, Mirjana, Rajnović, Dragan, Cvetković, Slobodan M., Grbović-Novaković, Jasmina, "Improving of hydrogen desorption kinetics of MgH2 by NaNH2 addition: Interplay between microstructure and chemical reaction" in International Journal of Hydrogen Energy, 47, no. 69 (2022):29858-29865,
https://doi.org/10.1016/j.ijhydene.2022.06.302 . .

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  - JOUR
AU  - Medić-Ilić, Mirjana
AU  - Bundaleski, Nenad
AU  - Ivanović, Nenad
AU  - Teodoro, Orlando M. N. D.
AU  - Rakočević, Zlatko Lj.
AU  - Minić, Dragica M.
AU  - Romčević, Nebojša Ž.
AU  - Radisavljević, Ivana
PY  - 2020
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8910
AB  - Recently introduced model for quantitative analysis of in-depth non-uniform surfaces is applied to reexamine the X-ray Photoelectron Spectroscopy (XPS) data of Cd0.99Fe0.01Te0.97Se0.03 and Zn0.98Fe0.02Te0.91Se0.09 crystalline samples. Special attention is paid to the precise identification of phases which form the bulk-like near-surface region and the surface overlayers (the oxide layer and the layer of organic impurities), as well as the influence of surface morphology on the measurements. The obtained results fully support earlier qualitative estimations, but also provide new quantitative insight into the composition of the three investigated regions. The near-surface region of Cd0.99Fe0.01Te0.97Se0.03 and Zn0.98Fe0.02Te0.91Se0.09 samples is slightly electropositive, with cation/anion ratio 52:48 and 53:47, respectively. Model surface structures, which are fully compatible with the experimental results, comprise 0.76 nm thick CdTeO3 layer at the surface of Cd0.99Fe0.01Te0.97Se0.03 and 0.33 nm thick mixed ZnO/TeO2 oxide layer on Zn0.98Fe0.02Te0.91Se0.09. In both samples the oxide layer is only a few atomic layers thick, implying that it suppresses further rapid migration of oxygen into the bulk.
T2  - Vacuum
T1  - XPS measurements of air-exposed Cd(Zn)1xFexTe1ySey surfaces revisited
VL  - 176
SP  - 109340
DO  - 10.1016/j.vacuum.2020.109340
ER  - 

@article{
author = "Medić-Ilić, Mirjana and Bundaleski, Nenad and Ivanović, Nenad and Teodoro, Orlando M. N. D. and Rakočević, Zlatko Lj. and Minić, Dragica M. and Romčević, Nebojša Ž. and Radisavljević, Ivana",
year = "2020",
abstract = "Recently introduced model for quantitative analysis of in-depth non-uniform surfaces is applied to reexamine the X-ray Photoelectron Spectroscopy (XPS) data of Cd0.99Fe0.01Te0.97Se0.03 and Zn0.98Fe0.02Te0.91Se0.09 crystalline samples. Special attention is paid to the precise identification of phases which form the bulk-like near-surface region and the surface overlayers (the oxide layer and the layer of organic impurities), as well as the influence of surface morphology on the measurements. The obtained results fully support earlier qualitative estimations, but also provide new quantitative insight into the composition of the three investigated regions. The near-surface region of Cd0.99Fe0.01Te0.97Se0.03 and Zn0.98Fe0.02Te0.91Se0.09 samples is slightly electropositive, with cation/anion ratio 52:48 and 53:47, respectively. Model surface structures, which are fully compatible with the experimental results, comprise 0.76 nm thick CdTeO3 layer at the surface of Cd0.99Fe0.01Te0.97Se0.03 and 0.33 nm thick mixed ZnO/TeO2 oxide layer on Zn0.98Fe0.02Te0.91Se0.09. In both samples the oxide layer is only a few atomic layers thick, implying that it suppresses further rapid migration of oxygen into the bulk.",
journal = "Vacuum",
title = "XPS measurements of air-exposed Cd(Zn)1xFexTe1ySey surfaces revisited",
volume = "176",
pages = "109340",
doi = "10.1016/j.vacuum.2020.109340"
}

Medić-Ilić, M., Bundaleski, N., Ivanović, N., Teodoro, O. M. N. D., Rakočević, Z. Lj., Minić, D. M., Romčević, N. Ž.,& Radisavljević, I.. (2020). XPS measurements of air-exposed Cd(Zn)1xFexTe1ySey surfaces revisited. in Vacuum, 176, 109340.
https://doi.org/10.1016/j.vacuum.2020.109340

Medić-Ilić M, Bundaleski N, Ivanović N, Teodoro OMND, Rakočević ZL, Minić DM, Romčević NŽ, Radisavljević I. XPS measurements of air-exposed Cd(Zn)1xFexTe1ySey surfaces revisited. in Vacuum. 2020;176:109340.
doi:10.1016/j.vacuum.2020.109340 .

Medić-Ilić, Mirjana, Bundaleski, Nenad, Ivanović, Nenad, Teodoro, Orlando M. N. D., Rakočević, Zlatko Lj., Minić, Dragica M., Romčević, Nebojša Ž., Radisavljević, Ivana, "XPS measurements of air-exposed Cd(Zn)1xFexTe1ySey surfaces revisited" in Vacuum, 176 (2020):109340,
https://doi.org/10.1016/j.vacuum.2020.109340 . .

TY  - JOUR
AU  - Bundaleski, Nenad
AU  - Radisavljević, Ivana
AU  - Ivanović, Nenad
AU  - Rakočević, Zlatko Lj.
AU  - Medić-Ilić, Mirjana
AU  - Tadić, Julijana D.
AU  - Teodoro, Orlando M. N. D.
PY  - 2019
UR  - https://linkinghub.elsevier.com/retrieve/pii/S0039602818307611
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/7977
AB  - Local structural and electronic properties around Fe in multi-component Cd0.99Fe0.01Te0.97S0.03 system were studied by means of X-ray absorption fine structure (XAFS). Composition of non-polar (110) surfaces of Cd0.97Fe0.03Te and Cd0.99Fe0.01Te0.97S0.03 systems and mechanism of their oxidation in ambient conditions were studied by Atomic Force Microscopy (AFM) and X-ray Photoelectron Spectroscopy (XPS). It has been found that Fe preferentially substitutes Cd, but due to much smaller covalent radius and preferences for paring with S, it causes local distortion of the host CdTe lattice. The distortion is confined to the Fe-immediate surrounding and the second and third coordination shell atoms are (inside experimental uncertainties) placed at distances expected in CdTe. Although local structure around Fe is well defined in the bulk of both samples, their near-surface region is completely depleted from Fe, and in case of Cd0.99Fe0.01Te0.97S0.03 somewhat enriched in S. Special attention is, therefore, paid to characterization of the near-surface region and evaluation of its composition and structure. To that end we have introduced a general standard-free algorithm for XPS data analysis of the two-layer surface structure (bulk, oxide layer, and the impurity layer). Results of the in-depth composition analysis revealed that despite different bulk composition and impurity layer thickness, underneath the topmost impurity layer lays approximately one monolayer of CdTeO3 which passivates the surface. © 2018 Elsevier B.V.
T2  - Surface Science
T1  - Local, electronic and surface structure of multi-component Fe-doped CdTe(S) systems
VL  - 681
SP  - 76
EP  - 86
DO  - 10.1016/j.susc.2018.11.007
ER  - 

@article{
author = "Bundaleski, Nenad and Radisavljević, Ivana and Ivanović, Nenad and Rakočević, Zlatko Lj. and Medić-Ilić, Mirjana and Tadić, Julijana D. and Teodoro, Orlando M. N. D.",
year = "2019",
abstract = "Local structural and electronic properties around Fe in multi-component Cd0.99Fe0.01Te0.97S0.03 system were studied by means of X-ray absorption fine structure (XAFS). Composition of non-polar (110) surfaces of Cd0.97Fe0.03Te and Cd0.99Fe0.01Te0.97S0.03 systems and mechanism of their oxidation in ambient conditions were studied by Atomic Force Microscopy (AFM) and X-ray Photoelectron Spectroscopy (XPS). It has been found that Fe preferentially substitutes Cd, but due to much smaller covalent radius and preferences for paring with S, it causes local distortion of the host CdTe lattice. The distortion is confined to the Fe-immediate surrounding and the second and third coordination shell atoms are (inside experimental uncertainties) placed at distances expected in CdTe. Although local structure around Fe is well defined in the bulk of both samples, their near-surface region is completely depleted from Fe, and in case of Cd0.99Fe0.01Te0.97S0.03 somewhat enriched in S. Special attention is, therefore, paid to characterization of the near-surface region and evaluation of its composition and structure. To that end we have introduced a general standard-free algorithm for XPS data analysis of the two-layer surface structure (bulk, oxide layer, and the impurity layer). Results of the in-depth composition analysis revealed that despite different bulk composition and impurity layer thickness, underneath the topmost impurity layer lays approximately one monolayer of CdTeO3 which passivates the surface. © 2018 Elsevier B.V.",
journal = "Surface Science",
title = "Local, electronic and surface structure of multi-component Fe-doped CdTe(S) systems",
volume = "681",
pages = "76-86",
doi = "10.1016/j.susc.2018.11.007"
}

Bundaleski, N., Radisavljević, I., Ivanović, N., Rakočević, Z. Lj., Medić-Ilić, M., Tadić, J. D.,& Teodoro, O. M. N. D.. (2019). Local, electronic and surface structure of multi-component Fe-doped CdTe(S) systems. in Surface Science, 681, 76-86.
https://doi.org/10.1016/j.susc.2018.11.007

Bundaleski N, Radisavljević I, Ivanović N, Rakočević ZL, Medić-Ilić M, Tadić JD, Teodoro OMND. Local, electronic and surface structure of multi-component Fe-doped CdTe(S) systems. in Surface Science. 2019;681:76-86.
doi:10.1016/j.susc.2018.11.007 .

Bundaleski, Nenad, Radisavljević, Ivana, Ivanović, Nenad, Rakočević, Zlatko Lj., Medić-Ilić, Mirjana, Tadić, Julijana D., Teodoro, Orlando M. N. D., "Local, electronic and surface structure of multi-component Fe-doped CdTe(S) systems" in Surface Science, 681 (2019):76-86,
https://doi.org/10.1016/j.susc.2018.11.007 . .

TY  - CONF
AU  - Novaković, Nikola
AU  - Milošević Govedarović, Sanja S.
AU  - Paskaš Mamula, Bojana
AU  - Kurko, Sandra
AU  - Pantić, Tijana
AU  - Medić-Ilić, Mirjana
AU  - Grbović-Novaković, Jasmina
PY  - 2018
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10879
AB  - Magnesium hydride (MgH2 ) is one of the most favorable hydrogen storage materials because it is directly formed from the reaction of Mg metal with gaseous hydrogen while reaching a high mass capacity (7.6 wt %). However, the sorption reaction is too slow for practical use and needs higher temperature than 300 °C for hydrogen sorption reactions. The hydrogen storage properties can be tailored by addition of small amount of transition metal oxides (TiO2,VO2 ). In order to understand the processes that occurred during sorption reaction we have used both theoretical and experimental approach to study reaction mechanism in powder and thin films materials. Processes taking place during hydrogen desorption from Mg/MgH2 thin films upon modification either by TiO2 capped layer or by ion irradiation were also investigated. Irradiation was used to produce controlled point defects quantity with well-defined depth distribution. It was shown that the size, shape, and concentration of Mg nuclei formed during hydrogen desorption from MgH2 thin films depend on the characteristics and distribution of the induced defects. Addition of VO2 to powder milling bland dramatically improves the kinetics of sorption reaction, It is worth to notice that the full charge/discharge is achieved at relatively low temperatures.
PB  - Belgrade : Serbian Ceramic Society
C3  - Advanced Ceramics and Application : 7th Serbian Ceramic Society Conference : program and the book of abstracts; September 17-19, 2018; Belgrade
T1  - Interaction of oxide ceramics with metal hydrides
SP  - 60
EP  - 61
UR  - https://hdl.handle.net/21.15107/rcub_vinar_10879
ER  - 

@conference{
author = "Novaković, Nikola and Milošević Govedarović, Sanja S. and Paskaš Mamula, Bojana and Kurko, Sandra and Pantić, Tijana and Medić-Ilić, Mirjana and Grbović-Novaković, Jasmina",
year = "2018",
abstract = "Magnesium hydride (MgH2 ) is one of the most favorable hydrogen storage materials because it is directly formed from the reaction of Mg metal with gaseous hydrogen while reaching a high mass capacity (7.6 wt %). However, the sorption reaction is too slow for practical use and needs higher temperature than 300 °C for hydrogen sorption reactions. The hydrogen storage properties can be tailored by addition of small amount of transition metal oxides (TiO2,VO2 ). In order to understand the processes that occurred during sorption reaction we have used both theoretical and experimental approach to study reaction mechanism in powder and thin films materials. Processes taking place during hydrogen desorption from Mg/MgH2 thin films upon modification either by TiO2 capped layer or by ion irradiation were also investigated. Irradiation was used to produce controlled point defects quantity with well-defined depth distribution. It was shown that the size, shape, and concentration of Mg nuclei formed during hydrogen desorption from MgH2 thin films depend on the characteristics and distribution of the induced defects. Addition of VO2 to powder milling bland dramatically improves the kinetics of sorption reaction, It is worth to notice that the full charge/discharge is achieved at relatively low temperatures.",
publisher = "Belgrade : Serbian Ceramic Society",
journal = "Advanced Ceramics and Application : 7th Serbian Ceramic Society Conference : program and the book of abstracts; September 17-19, 2018; Belgrade",
title = "Interaction of oxide ceramics with metal hydrides",
pages = "60-61",
url = "https://hdl.handle.net/21.15107/rcub_vinar_10879"
}

Novaković, N., Milošević Govedarović, S. S., Paskaš Mamula, B., Kurko, S., Pantić, T., Medić-Ilić, M.,& Grbović-Novaković, J.. (2018). Interaction of oxide ceramics with metal hydrides. in Advanced Ceramics and Application : 7th Serbian Ceramic Society Conference : program and the book of abstracts; September 17-19, 2018; Belgrade
Belgrade : Serbian Ceramic Society., 60-61.
https://hdl.handle.net/21.15107/rcub_vinar_10879

Novaković N, Milošević Govedarović SS, Paskaš Mamula B, Kurko S, Pantić T, Medić-Ilić M, Grbović-Novaković J. Interaction of oxide ceramics with metal hydrides. in Advanced Ceramics and Application : 7th Serbian Ceramic Society Conference : program and the book of abstracts; September 17-19, 2018; Belgrade. 2018;:60-61.
https://hdl.handle.net/21.15107/rcub_vinar_10879 .

Novaković, Nikola, Milošević Govedarović, Sanja S., Paskaš Mamula, Bojana, Kurko, Sandra, Pantić, Tijana, Medić-Ilić, Mirjana, Grbović-Novaković, Jasmina, "Interaction of oxide ceramics with metal hydrides" in Advanced Ceramics and Application : 7th Serbian Ceramic Society Conference : program and the book of abstracts; September 17-19, 2018; Belgrade (2018):60-61,
https://hdl.handle.net/21.15107/rcub_vinar_10879 .

TY  - JOUR
AU  - Paskaš Mamula, Bojana
AU  - Kuzmanović, Bojana
AU  - Medić-Ilić, Mirjana
AU  - Ivanović, Nenad
AU  - Novaković, Nikola
PY  - 2018
UR  - https://linkinghub.elsevier.com/retrieve/pii/S0921452618304009
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/7718
AB  - The ability of Bader's charge density topology analysis to explain various material properties has been examined for simple ionic systems of alkali halides and alkali hydrides. It was established that despite the fact that most of them share the same rock salt crystal structure phase, some of them belong to different topological classes. This fact was used to explain various experimentally observed properties of these materials, and to discuss their deviations from expected trends. Some phase transitions observed in these systems, and their possible relation to changes in the charge density topology have been also investigated from the same point of view. Reasons for anion-anion bond formation in some of them and its features are discussed, as well.
T2  - Physica B: Condensed Matter
T1  - Bonding mechanism of some simple ionic systems: Bader topological analysis of some alkali halides and hydrides revisited
VL  - 545
SP  - 146
EP  - 151
DO  - 10.1016/j.physb.2018.06.008
ER  - 

@article{
author = "Paskaš Mamula, Bojana and Kuzmanović, Bojana and Medić-Ilić, Mirjana and Ivanović, Nenad and Novaković, Nikola",
year = "2018",
abstract = "The ability of Bader's charge density topology analysis to explain various material properties has been examined for simple ionic systems of alkali halides and alkali hydrides. It was established that despite the fact that most of them share the same rock salt crystal structure phase, some of them belong to different topological classes. This fact was used to explain various experimentally observed properties of these materials, and to discuss their deviations from expected trends. Some phase transitions observed in these systems, and their possible relation to changes in the charge density topology have been also investigated from the same point of view. Reasons for anion-anion bond formation in some of them and its features are discussed, as well.",
journal = "Physica B: Condensed Matter",
title = "Bonding mechanism of some simple ionic systems: Bader topological analysis of some alkali halides and hydrides revisited",
volume = "545",
pages = "146-151",
doi = "10.1016/j.physb.2018.06.008"
}

Paskaš Mamula, B., Kuzmanović, B., Medić-Ilić, M., Ivanović, N.,& Novaković, N.. (2018). Bonding mechanism of some simple ionic systems: Bader topological analysis of some alkali halides and hydrides revisited. in Physica B: Condensed Matter, 545, 146-151.
https://doi.org/10.1016/j.physb.2018.06.008

Paskaš Mamula B, Kuzmanović B, Medić-Ilić M, Ivanović N, Novaković N. Bonding mechanism of some simple ionic systems: Bader topological analysis of some alkali halides and hydrides revisited. in Physica B: Condensed Matter. 2018;545:146-151.
doi:10.1016/j.physb.2018.06.008 .

Paskaš Mamula, Bojana, Kuzmanović, Bojana, Medić-Ilić, Mirjana, Ivanović, Nenad, Novaković, Nikola, "Bonding mechanism of some simple ionic systems: Bader topological analysis of some alkali halides and hydrides revisited" in Physica B: Condensed Matter, 545 (2018):146-151,
https://doi.org/10.1016/j.physb.2018.06.008 . .

TY  - CONF
AU  - Paskaš Mamula, Bojana
AU  - Kuzmanović, Bojana
AU  - Medić Ilić, Mirjana
AU  - Ivanović, Nenad
AU  - Novaković, Nikola
PY  - 2017
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11307
PB  - Zagreb : "Ruđer Bošković" Institute
C3  - Solid-State Science & Research 2021 : Book of Abstracts and Program
T1  - Bonding in alkali halides and hydrides: a charge topology study
SP  - 100
UR  - https://hdl.handle.net/21.15107/rcub_vinar_11307
ER  - 

@conference{
author = "Paskaš Mamula, Bojana and Kuzmanović, Bojana and Medić Ilić, Mirjana and Ivanović, Nenad and Novaković, Nikola",
year = "2017",
publisher = "Zagreb : "Ruđer Bošković" Institute",
journal = "Solid-State Science & Research 2021 : Book of Abstracts and Program",
title = "Bonding in alkali halides and hydrides: a charge topology study",
pages = "100",
url = "https://hdl.handle.net/21.15107/rcub_vinar_11307"
}

Paskaš Mamula, B., Kuzmanović, B., Medić Ilić, M., Ivanović, N.,& Novaković, N.. (2017). Bonding in alkali halides and hydrides: a charge topology study. in Solid-State Science & Research 2021 : Book of Abstracts and Program
Zagreb : "Ruđer Bošković" Institute., 100.
https://hdl.handle.net/21.15107/rcub_vinar_11307

Paskaš Mamula B, Kuzmanović B, Medić Ilić M, Ivanović N, Novaković N. Bonding in alkali halides and hydrides: a charge topology study. in Solid-State Science & Research 2021 : Book of Abstracts and Program. 2017;:100.
https://hdl.handle.net/21.15107/rcub_vinar_11307 .

Paskaš Mamula, Bojana, Kuzmanović, Bojana, Medić Ilić, Mirjana, Ivanović, Nenad, Novaković, Nikola, "Bonding in alkali halides and hydrides: a charge topology study" in Solid-State Science & Research 2021 : Book of Abstracts and Program (2017):100,
https://hdl.handle.net/21.15107/rcub_vinar_11307 .

TY  - JOUR
AU  - Bundaleski, Nenad
AU  - Radisavljević, Ivana
AU  - Trigueiro, Joao
AU  - Tolstogouzov, Alexander
AU  - Rakočević, Zlatko Lj.
AU  - Medić, Mirjana
AU  - Teodoro, Orlando M. N. D.
AU  - Romčević, Nebojša Ž.
AU  - Ivanović, Nenad
PY  - 2017
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1422
AB  - Using X-ray induced Photoelectron Spectroscopy, Time of Flight Secondary Ion Mass Spectrometry and Atomic Force Microscopy we have investigated elemental composition, structure and oxidation process taking place at the surfaces of polycrystalline Cd0.99Fe0.01Te0.97Se0.03 and Cd0.95Mn0.05Te0.97Se0.03 systems stored in ambient conditions. The surface oxidation destroys the native CdTe matrix and provokes substantial atomic rearrangement in the first few atomic layers. The near surface region of both systems is enriched in Cd and to some extent Te-deficient, but the surface structure, morphology and the native oxide composition are all found to be considerably different. In Cd0.99Fe0.01Te0.97Se0.03 system both Fe and Se dopants diffuse into the bulk and oxidation of its surface results in formation of a thin CdTeO3 layer which covers the CdTe matrix. In Cd0.95Mn0.05Te0.97Se0.03 system oxygen-rich atmosphere triggers Mn and Se out diffusion and the nonuniform oxide layer predominantly consists of MnO and a small amount of Te-oxide which both lay underneath a thin layer of metallic Cd segregated at the top of the surface. (C) 2016 Elsevier B.V. All rights reserved.
T2  - Materials Chemistry and Physics
T1  - Surface composition of Cd1-xFe(Mn)(x)Te1-ySey systems exposed to air
VL  - 189
SP  - 35
EP  - 43
DO  - 10.1016/j.matchemphys.2016.12.029
ER  - 

@article{
author = "Bundaleski, Nenad and Radisavljević, Ivana and Trigueiro, Joao and Tolstogouzov, Alexander and Rakočević, Zlatko Lj. and Medić, Mirjana and Teodoro, Orlando M. N. D. and Romčević, Nebojša Ž. and Ivanović, Nenad",
year = "2017",
abstract = "Using X-ray induced Photoelectron Spectroscopy, Time of Flight Secondary Ion Mass Spectrometry and Atomic Force Microscopy we have investigated elemental composition, structure and oxidation process taking place at the surfaces of polycrystalline Cd0.99Fe0.01Te0.97Se0.03 and Cd0.95Mn0.05Te0.97Se0.03 systems stored in ambient conditions. The surface oxidation destroys the native CdTe matrix and provokes substantial atomic rearrangement in the first few atomic layers. The near surface region of both systems is enriched in Cd and to some extent Te-deficient, but the surface structure, morphology and the native oxide composition are all found to be considerably different. In Cd0.99Fe0.01Te0.97Se0.03 system both Fe and Se dopants diffuse into the bulk and oxidation of its surface results in formation of a thin CdTeO3 layer which covers the CdTe matrix. In Cd0.95Mn0.05Te0.97Se0.03 system oxygen-rich atmosphere triggers Mn and Se out diffusion and the nonuniform oxide layer predominantly consists of MnO and a small amount of Te-oxide which both lay underneath a thin layer of metallic Cd segregated at the top of the surface. (C) 2016 Elsevier B.V. All rights reserved.",
journal = "Materials Chemistry and Physics",
title = "Surface composition of Cd1-xFe(Mn)(x)Te1-ySey systems exposed to air",
volume = "189",
pages = "35-43",
doi = "10.1016/j.matchemphys.2016.12.029"
}

Bundaleski, N., Radisavljević, I., Trigueiro, J., Tolstogouzov, A., Rakočević, Z. Lj., Medić, M., Teodoro, O. M. N. D., Romčević, N. Ž.,& Ivanović, N.. (2017). Surface composition of Cd1-xFe(Mn)(x)Te1-ySey systems exposed to air. in Materials Chemistry and Physics, 189, 35-43.
https://doi.org/10.1016/j.matchemphys.2016.12.029

Bundaleski N, Radisavljević I, Trigueiro J, Tolstogouzov A, Rakočević ZL, Medić M, Teodoro OMND, Romčević NŽ, Ivanović N. Surface composition of Cd1-xFe(Mn)(x)Te1-ySey systems exposed to air. in Materials Chemistry and Physics. 2017;189:35-43.
doi:10.1016/j.matchemphys.2016.12.029 .

Bundaleski, Nenad, Radisavljević, Ivana, Trigueiro, Joao, Tolstogouzov, Alexander, Rakočević, Zlatko Lj., Medić, Mirjana, Teodoro, Orlando M. N. D., Romčević, Nebojša Ž., Ivanović, Nenad, "Surface composition of Cd1-xFe(Mn)(x)Te1-ySey systems exposed to air" in Materials Chemistry and Physics, 189 (2017):35-43,
https://doi.org/10.1016/j.matchemphys.2016.12.029 . .

TY  - JOUR
AU  - Radisavljević, Ivana
AU  - Novaković, Nikola
AU  - Matović, Branko
AU  - Paunović, Novica M.
AU  - Medić, Mirjana
AU  - Bundaleski, Nenad
AU  - Andrić, Velibor
AU  - Teodoro, Orlando M. N. D.
PY  - 2016
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/881
AB  - X-ray absorption (XANES, EXAFS, XMCD) and photoelectron (XPS) spectroscopic techniques were employed to study local structural, electronic and magnetic properties of Zn0.95Co0.05O nanopowders. The substitutional Co2+ ions are incorporated in ZnO lattice at regular Zn sites and the sample is characterized by high structural order. There was no sign of ferromagnetic ordering of Co magnetic moments and the sample is in paramagnetic state at all temperatures down to 5 K. The possible connection of the structural defects with the absence of ferromagnetism is discussed on the basis of theoretical calculations of the O K-edge absorption spectra. (C) 2015 Elsevier Ltd. All rights reserved.
PB  - Elsevier
T2  - Materials Research Bulletin
T1  - Comprehensive studies of structural, electronic and magnetic properties of Zn(0.9)5Co(0.05)O nanopowders
VL  - 74
SP  - 78
EP  - 84
DO  - 10.1016/j.materresbull.2015.10.014
ER  - 

@article{
author = "Radisavljević, Ivana and Novaković, Nikola and Matović, Branko and Paunović, Novica M. and Medić, Mirjana and Bundaleski, Nenad and Andrić, Velibor and Teodoro, Orlando M. N. D.",
year = "2016",
abstract = "X-ray absorption (XANES, EXAFS, XMCD) and photoelectron (XPS) spectroscopic techniques were employed to study local structural, electronic and magnetic properties of Zn0.95Co0.05O nanopowders. The substitutional Co2+ ions are incorporated in ZnO lattice at regular Zn sites and the sample is characterized by high structural order. There was no sign of ferromagnetic ordering of Co magnetic moments and the sample is in paramagnetic state at all temperatures down to 5 K. The possible connection of the structural defects with the absence of ferromagnetism is discussed on the basis of theoretical calculations of the O K-edge absorption spectra. (C) 2015 Elsevier Ltd. All rights reserved.",
publisher = "Elsevier",
journal = "Materials Research Bulletin",
title = "Comprehensive studies of structural, electronic and magnetic properties of Zn(0.9)5Co(0.05)O nanopowders",
volume = "74",
pages = "78-84",
doi = "10.1016/j.materresbull.2015.10.014"
}

Radisavljević, I., Novaković, N., Matović, B., Paunović, N. M., Medić, M., Bundaleski, N., Andrić, V.,& Teodoro, O. M. N. D.. (2016). Comprehensive studies of structural, electronic and magnetic properties of Zn(0.9)5Co(0.05)O nanopowders. in Materials Research Bulletin
Elsevier., 74, 78-84.
https://doi.org/10.1016/j.materresbull.2015.10.014

Radisavljević I, Novaković N, Matović B, Paunović NM, Medić M, Bundaleski N, Andrić V, Teodoro OMND. Comprehensive studies of structural, electronic and magnetic properties of Zn(0.9)5Co(0.05)O nanopowders. in Materials Research Bulletin. 2016;74:78-84.
doi:10.1016/j.materresbull.2015.10.014 .

Radisavljević, Ivana, Novaković, Nikola, Matović, Branko, Paunović, Novica M., Medić, Mirjana, Bundaleski, Nenad, Andrić, Velibor, Teodoro, Orlando M. N. D., "Comprehensive studies of structural, electronic and magnetic properties of Zn(0.9)5Co(0.05)O nanopowders" in Materials Research Bulletin, 74 (2016):78-84,
https://doi.org/10.1016/j.materresbull.2015.10.014 . .

TY  - CONF
AU  - Kuzmanović, Bojana
AU  - Ostojić, Stanko
AU  - Mamula Tartalja, Danica
AU  - Medić Ilić, Mirjana
AU  - Ivanović, Nenad
PY  - 2015
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11309
PB  - Belgrade : Vinča Institute of Nuclear Sciences, University of Belgrade
C3  - V International School and Conference on Photonics PHOTONICA
T1  - Calculations of changes of optical properties of pernigraniline base polyaniline upon exposure to oxygen and humidity
SP  - 204
EP  - 204
EP  - 
UR  - https://hdl.handle.net/21.15107/rcub_vinar_11309
ER  - 

@conference{
author = "Kuzmanović, Bojana and Ostojić, Stanko and Mamula Tartalja, Danica and Medić Ilić, Mirjana and Ivanović, Nenad",
year = "2015",
publisher = "Belgrade : Vinča Institute of Nuclear Sciences, University of Belgrade",
journal = "V International School and Conference on Photonics PHOTONICA",
title = "Calculations of changes of optical properties of pernigraniline base polyaniline upon exposure to oxygen and humidity",
pages = "204-204-",
url = "https://hdl.handle.net/21.15107/rcub_vinar_11309"
}

Kuzmanović, B., Ostojić, S., Mamula Tartalja, D., Medić Ilić, M.,& Ivanović, N.. (2015). Calculations of changes of optical properties of pernigraniline base polyaniline upon exposure to oxygen and humidity. in V International School and Conference on Photonics PHOTONICA
Belgrade : Vinča Institute of Nuclear Sciences, University of Belgrade., 204-204.
https://hdl.handle.net/21.15107/rcub_vinar_11309

Kuzmanović B, Ostojić S, Mamula Tartalja D, Medić Ilić M, Ivanović N. Calculations of changes of optical properties of pernigraniline base polyaniline upon exposure to oxygen and humidity. in V International School and Conference on Photonics PHOTONICA. 2015;:204-204.
https://hdl.handle.net/21.15107/rcub_vinar_11309 .

Kuzmanović, Bojana, Ostojić, Stanko, Mamula Tartalja, Danica, Medić Ilić, Mirjana, Ivanović, Nenad, "Calculations of changes of optical properties of pernigraniline base polyaniline upon exposure to oxygen and humidity" in V International School and Conference on Photonics PHOTONICA (2015):204-204,
https://hdl.handle.net/21.15107/rcub_vinar_11309 .

TY  - JOUR
AU  - Radisavljević, Ivana
AU  - Trigueiro, J.
AU  - Bundaleski, Nenad
AU  - Medić, Mirjana
AU  - Romčević, Nebojša Ž.
AU  - Teodoro, Orlando M. N. D.
AU  - Mitrić, Miodrag
AU  - Ivanović, Nenad
PY  - 2015
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/425
AB  - Local structures and electronic properties of II-VI quaternary Zn0.98Fe0.02Te0.91Se0.09 mixed crystal are studied by X-ray absorption fine structure (XAFS) while the surface composition and its oxidation in air are studied by X-ray photoelectron spectroscopy (XPS). That way the surface stability and its modification with respect to the bulk are elucidated. The effects of surface oxidation on rearrangement and segregation of constituent atomic species at the surface are revealed and possible mechanisms of oxygen adsorption are discussed. (C) 2015 Elsevier B.V. All rights reserved.
T2  - Journal of Alloys and Compounds
T1  - XAFS and XPS analysis of Zn0.98Fe0.02Te0.91Se0.09 semiconductor
VL  - 632
SP  - 17
EP  - 22
DO  - 10.1016/j.jallcom.2015.01.169
ER  - 

@article{
author = "Radisavljević, Ivana and Trigueiro, J. and Bundaleski, Nenad and Medić, Mirjana and Romčević, Nebojša Ž. and Teodoro, Orlando M. N. D. and Mitrić, Miodrag and Ivanović, Nenad",
year = "2015",
abstract = "Local structures and electronic properties of II-VI quaternary Zn0.98Fe0.02Te0.91Se0.09 mixed crystal are studied by X-ray absorption fine structure (XAFS) while the surface composition and its oxidation in air are studied by X-ray photoelectron spectroscopy (XPS). That way the surface stability and its modification with respect to the bulk are elucidated. The effects of surface oxidation on rearrangement and segregation of constituent atomic species at the surface are revealed and possible mechanisms of oxygen adsorption are discussed. (C) 2015 Elsevier B.V. All rights reserved.",
journal = "Journal of Alloys and Compounds",
title = "XAFS and XPS analysis of Zn0.98Fe0.02Te0.91Se0.09 semiconductor",
volume = "632",
pages = "17-22",
doi = "10.1016/j.jallcom.2015.01.169"
}

Radisavljević, I., Trigueiro, J., Bundaleski, N., Medić, M., Romčević, N. Ž., Teodoro, O. M. N. D., Mitrić, M.,& Ivanović, N.. (2015). XAFS and XPS analysis of Zn0.98Fe0.02Te0.91Se0.09 semiconductor. in Journal of Alloys and Compounds, 632, 17-22.
https://doi.org/10.1016/j.jallcom.2015.01.169

Radisavljević I, Trigueiro J, Bundaleski N, Medić M, Romčević NŽ, Teodoro OMND, Mitrić M, Ivanović N. XAFS and XPS analysis of Zn0.98Fe0.02Te0.91Se0.09 semiconductor. in Journal of Alloys and Compounds. 2015;632:17-22.
doi:10.1016/j.jallcom.2015.01.169 .

Radisavljević, Ivana, Trigueiro, J., Bundaleski, Nenad, Medić, Mirjana, Romčević, Nebojša Ž., Teodoro, Orlando M. N. D., Mitrić, Miodrag, Ivanović, Nenad, "XAFS and XPS analysis of Zn0.98Fe0.02Te0.91Se0.09 semiconductor" in Journal of Alloys and Compounds, 632 (2015):17-22,
https://doi.org/10.1016/j.jallcom.2015.01.169 . .

TY  - JOUR
AU  - Mamula-Tartalja, Danica
AU  - Vulićević, Lj.
AU  - Radisavljević, Ivana
AU  - Mitrić, Miodrag
AU  - Andrić, Velibor
AU  - Kuzmanović, Bojana
AU  - Medić, Mirjana
AU  - Ivanović, Nenad
PY  - 2014
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/5840
AB  - Electrochemical (EC) synthesis of magnetite (Fe3O4) nano-powders of specific characteristics is investigated in the range of current densities of J=200-1000 mA/dm(2), and temperatures of T=295-361 K. The obtained powders and their modification upon heating in air and argon atmosphere are examined by X-ray diffraction (XRD), scanning electron microscopy (SEM), transmition electron microscopy (TEM), laser light scattering particle size distribution measurements, magnetic measurements by Faraday method and SQUID, and measurements of specific electrical resistivity. It has been established that structure, morphology, magnetic and electrical properties of the powders can be adjusted by using adequate EC synthesis conditions, and/or by their subsequent heating in the appropriate atmosphere. The temperature induced magnetite reordering, the magnetite to maghemite (gamma-Fe2O3), and the maghemite to haematite (alpha-Fe2O3) phase transitions were examined, too. (C) 2013 Elsevier Ltd and Techna Group S.r.l. All rights reserved.
T2  - Ceramics International
T1  - Effects of manufacturing conditions and heating on properties of electrochemically produced magnetite nano-powders
VL  - 40
IS  - 2
SP  - 3517
EP  - 3525
DO  - 10.1016/j.ceramint.2013.09.077
ER  - 

@article{
author = "Mamula-Tartalja, Danica and Vulićević, Lj. and Radisavljević, Ivana and Mitrić, Miodrag and Andrić, Velibor and Kuzmanović, Bojana and Medić, Mirjana and Ivanović, Nenad",
year = "2014",
abstract = "Electrochemical (EC) synthesis of magnetite (Fe3O4) nano-powders of specific characteristics is investigated in the range of current densities of J=200-1000 mA/dm(2), and temperatures of T=295-361 K. The obtained powders and their modification upon heating in air and argon atmosphere are examined by X-ray diffraction (XRD), scanning electron microscopy (SEM), transmition electron microscopy (TEM), laser light scattering particle size distribution measurements, magnetic measurements by Faraday method and SQUID, and measurements of specific electrical resistivity. It has been established that structure, morphology, magnetic and electrical properties of the powders can be adjusted by using adequate EC synthesis conditions, and/or by their subsequent heating in the appropriate atmosphere. The temperature induced magnetite reordering, the magnetite to maghemite (gamma-Fe2O3), and the maghemite to haematite (alpha-Fe2O3) phase transitions were examined, too. (C) 2013 Elsevier Ltd and Techna Group S.r.l. All rights reserved.",
journal = "Ceramics International",
title = "Effects of manufacturing conditions and heating on properties of electrochemically produced magnetite nano-powders",
volume = "40",
number = "2",
pages = "3517-3525",
doi = "10.1016/j.ceramint.2013.09.077"
}

Mamula-Tartalja, D., Vulićević, Lj., Radisavljević, I., Mitrić, M., Andrić, V., Kuzmanović, B., Medić, M.,& Ivanović, N.. (2014). Effects of manufacturing conditions and heating on properties of electrochemically produced magnetite nano-powders. in Ceramics International, 40(2), 3517-3525.
https://doi.org/10.1016/j.ceramint.2013.09.077

Mamula-Tartalja D, Vulićević L, Radisavljević I, Mitrić M, Andrić V, Kuzmanović B, Medić M, Ivanović N. Effects of manufacturing conditions and heating on properties of electrochemically produced magnetite nano-powders. in Ceramics International. 2014;40(2):3517-3525.
doi:10.1016/j.ceramint.2013.09.077 .

Mamula-Tartalja, Danica, Vulićević, Lj., Radisavljević, Ivana, Mitrić, Miodrag, Andrić, Velibor, Kuzmanović, Bojana, Medić, Mirjana, Ivanović, Nenad, "Effects of manufacturing conditions and heating on properties of electrochemically produced magnetite nano-powders" in Ceramics International, 40, no. 2 (2014):3517-3525,
https://doi.org/10.1016/j.ceramint.2013.09.077 . .

TY  - JOUR
AU  - Radisavljević, Ivana
AU  - Novaković, Nikola
AU  - Mahnke, Heinz-Eberhard
AU  - Romčević, Nebojša Ž.
AU  - Medić, Mirjana
AU  - Paskaš Mamula, Bojana
AU  - Ivanović, Nenad
PY  - 2013
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/5376
AB  - The X-ray absorption near edge structure technique was employed for studies of coordination environments and valence states of impurity atoms (Mn, In and Ga) in a series of narrow band gap PbTe-based semiconductors. Impurity atoms absorption data were analysed with the help of the Real Space Full Multiple Scattering FEFF8.2 code. These results are complemented with band structure calculations using the full potential augmented plane waves method extended by local orbitals using WIEN2k code. Impurity atoms are found to be off-centred from the regular lattice positions each in a specific manner, which leads to formation of significantly different local structures from that expected in host PbTe. Observed structural modifications are accompanied by the change in the impurity atoms valence states. These findings support and extend our previous results obtained with various techniques on this class of materials.
T2  - International Journal of Materials Research
T1  - X-ray absorption near edge structure studies of Pb1-xMnxTe(In, Ga) systems
VL  - 104
IS  - 3
SP  - 319
EP  - 325
DO  - 10.3139/146.110857
ER  - 

@article{
author = "Radisavljević, Ivana and Novaković, Nikola and Mahnke, Heinz-Eberhard and Romčević, Nebojša Ž. and Medić, Mirjana and Paskaš Mamula, Bojana and Ivanović, Nenad",
year = "2013",
abstract = "The X-ray absorption near edge structure technique was employed for studies of coordination environments and valence states of impurity atoms (Mn, In and Ga) in a series of narrow band gap PbTe-based semiconductors. Impurity atoms absorption data were analysed with the help of the Real Space Full Multiple Scattering FEFF8.2 code. These results are complemented with band structure calculations using the full potential augmented plane waves method extended by local orbitals using WIEN2k code. Impurity atoms are found to be off-centred from the regular lattice positions each in a specific manner, which leads to formation of significantly different local structures from that expected in host PbTe. Observed structural modifications are accompanied by the change in the impurity atoms valence states. These findings support and extend our previous results obtained with various techniques on this class of materials.",
journal = "International Journal of Materials Research",
title = "X-ray absorption near edge structure studies of Pb1-xMnxTe(In, Ga) systems",
volume = "104",
number = "3",
pages = "319-325",
doi = "10.3139/146.110857"
}

Radisavljević, I., Novaković, N., Mahnke, H., Romčević, N. Ž., Medić, M., Paskaš Mamula, B.,& Ivanović, N.. (2013). X-ray absorption near edge structure studies of Pb1-xMnxTe(In, Ga) systems. in International Journal of Materials Research, 104(3), 319-325.
https://doi.org/10.3139/146.110857

Radisavljević I, Novaković N, Mahnke H, Romčević NŽ, Medić M, Paskaš Mamula B, Ivanović N. X-ray absorption near edge structure studies of Pb1-xMnxTe(In, Ga) systems. in International Journal of Materials Research. 2013;104(3):319-325.
doi:10.3139/146.110857 .

Radisavljević, Ivana, Novaković, Nikola, Mahnke, Heinz-Eberhard, Romčević, Nebojša Ž., Medić, Mirjana, Paskaš Mamula, Bojana, Ivanović, Nenad, "X-ray absorption near edge structure studies of Pb1-xMnxTe(In, Ga) systems" in International Journal of Materials Research, 104, no. 3 (2013):319-325,
https://doi.org/10.3139/146.110857 . .