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  - JOUR
AU  - Radisavljević, Ivana
AU  - Novaković, Nikola
AU  - Mahnke, Heinz-Eberhard
AU  - Romčević, Nebojša Ž.
AU  - Mitrić, Miodrag
AU  - Kuzmanović, Bojana
AU  - Ivanović, Nenad
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10268
AB  - As an extension of our previous studies of multi-component semiconductors doped with magnetic impurities, this paper gives a comprehensive insight into electronic and local structure of crystalline semiconductors Cd0.98Co0.02Se, Cd0.98Co0.02Se0.9S0.1, and Cd0.98Co0.02Se0.9Te0.1. Detailed characterization of Co and Se local environment and overall influence of Co and S(Te) (co)doping on the host crystal structure has been obtained by X-ray absorption fine structure (XAFS) technique and electronic structure calculations. Important structural information on bond lengths and disorder parameters were extracted from the extended region of the absorption spectra, while the relationships between electronic and local structures were determined from the characteristic features appearing in the near-edge spectral region. The influence of various structural defects on local electronic properties, charge transfer and atomic interactions has been studied by theoretical modeling of XAFS spectra and calculations of local density of electronic states. The obtained findings offer possible means for improvement and extension of the practical application of CdSe-based materials by adjusting the details of their electronic structure.
T2  - Journal of the Physical Society of Japan
T1  - Survey of Electronic and Local Structural Properties of Cd1−xCoxSe1−yTe(S)y by XAFS
VL  - 91
IS  - 5
SP  - 054801
DO  - 10.7566/JPSJ.91.054801
ER  - 

@article{
author = "Radisavljević, Ivana and Novaković, Nikola and Mahnke, Heinz-Eberhard and Romčević, Nebojša Ž. and Mitrić, Miodrag and Kuzmanović, Bojana and Ivanović, Nenad",
year = "2022",
abstract = "As an extension of our previous studies of multi-component semiconductors doped with magnetic impurities, this paper gives a comprehensive insight into electronic and local structure of crystalline semiconductors Cd0.98Co0.02Se, Cd0.98Co0.02Se0.9S0.1, and Cd0.98Co0.02Se0.9Te0.1. Detailed characterization of Co and Se local environment and overall influence of Co and S(Te) (co)doping on the host crystal structure has been obtained by X-ray absorption fine structure (XAFS) technique and electronic structure calculations. Important structural information on bond lengths and disorder parameters were extracted from the extended region of the absorption spectra, while the relationships between electronic and local structures were determined from the characteristic features appearing in the near-edge spectral region. The influence of various structural defects on local electronic properties, charge transfer and atomic interactions has been studied by theoretical modeling of XAFS spectra and calculations of local density of electronic states. The obtained findings offer possible means for improvement and extension of the practical application of CdSe-based materials by adjusting the details of their electronic structure.",
journal = "Journal of the Physical Society of Japan",
title = "Survey of Electronic and Local Structural Properties of Cd1−xCoxSe1−yTe(S)y by XAFS",
volume = "91",
number = "5",
pages = "054801",
doi = "10.7566/JPSJ.91.054801"
}

Radisavljević, I., Novaković, N., Mahnke, H., Romčević, N. Ž., Mitrić, M., Kuzmanović, B.,& Ivanović, N.. (2022). Survey of Electronic and Local Structural Properties of Cd1−xCoxSe1−yTe(S)y by XAFS. in Journal of the Physical Society of Japan, 91(5), 054801.
https://doi.org/10.7566/JPSJ.91.054801

Radisavljević I, Novaković N, Mahnke H, Romčević NŽ, Mitrić M, Kuzmanović B, Ivanović N. Survey of Electronic and Local Structural Properties of Cd1−xCoxSe1−yTe(S)y by XAFS. in Journal of the Physical Society of Japan. 2022;91(5):054801.
doi:10.7566/JPSJ.91.054801 .

Radisavljević, Ivana, Novaković, Nikola, Mahnke, Heinz-Eberhard, Romčević, Nebojša Ž., Mitrić, Miodrag, Kuzmanović, Bojana, Ivanović, Nenad, "Survey of Electronic and Local Structural Properties of Cd1−xCoxSe1−yTe(S)y by XAFS" in Journal of the Physical Society of Japan, 91, no. 5 (2022):054801,
https://doi.org/10.7566/JPSJ.91.054801 . .

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  - THES
AU  - Kuzmanović, Bojana
PY  - 2021
UR  - http://eteze.bg.ac.rs/application/showtheses?thesesId=8178
UR  - https://fedorabg.bg.ac.rs/fedora/get/o:23842/bdef:Content/download
UR  - http://vbs.rs/scripts/cobiss?command=DISPLAY&base=70036&RID=39968009
UR  - https://nardus.mpn.gov.rs/handle/123456789/18358
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11294
AB  - Uprkos opsežnim istraživanjima i primenama polianilina (PANI), uticaj kiseonika i -OH grupe na njegova svojstva nije u potpunosti razjašnjen. Zbog toga su u ovoj tezi urađeni detaljni kvantni proračuni interakcija PANI_PNB (pernigranilin baza) i PANI_EB (emeraldin baza) tertramera sa O2, H2O i -OH grupom i promena nastalih usled vezivanja O atoma i -OH grupe na različite položaje na njima. Ustanovljeno je da perturbacije indukovane vezivanjima jako zavise od forme PANI, od atoma ili grupe koja se veže i od položaja vezivanja na molekulu, što nudi raznovrsne mogućnosti modifikacije svojstava PANI materijala i razumevanje njihovih promena u realnim uslovima eksploatacije. Posebno je interesantna mogućnost uspostavljanja provodnog režima i jake apsorpcije u vidljivom delu spektra uočena u ovako modifikovanom PANI_PNB. Ova saznanja su iskorišćena tokom eksperimentalnih ispitivanja sinteze, svojstava i mogućnosti primene kompozita sačinjenih od PANI_ES (emeraldin so) i nanoprahova CeO2-δ sa različitom koncentracijom O-vakancija, dobijenih sintezom u čvrstom stanju ili hidrotermalnom sintezom. Struktura, termodinamička i elektrohemijska svojstva kompozita PANI_ES@CeO2-δ su ispitana FTIR i ramanskom spektroskopijom, skenirajućom elektronskom mikroskopijom, TG/DTA analizom i metodom CV. Utvrđeno je da PANI_ES-CeO2-δ interakcije slabe veze između lanaca polimera, smanjuju provodljivost kompozita, ali, zavisno od svojstava ugrađenog oksida, olakšavaju privlačenje jona iz elektrolita i pospešuju skladištenje naelektrisanja u kompozitu. Dobijeni rezultati pokazuju da su ispitivani kompoziti novi materijali, sa izuzetno velikim kapacitetom za skladištenje naelektrisanja, stabilni u kiselom rastvoru, što ih čini veoma perspektivnim za izradu elektroda za superkondenzatore.
AB  - In spite of intensive investigation and applications of polyaniline (PANI) influence of oxygen and -OH group on its properties is not well understood. For this reason detailed quantum-mechanic calculations of pernigraniline base PANI_PNB, and emeraldine base PANI_EB tetramers interactions with O2, H2O, and -OH group, and of consequences of O and -OH attachment on various molecular positions were performed. It was established that attachment induced perturbations strongly depend on PANI form, the attached specie, and the attachment position, offering versatile possibilities for PANI modification, and for monitoring its behavior under realistic exploitation conditions. The established possibility to produce the conducting regime and strong absorption in the visible range of spectrum in PANI_PNB modified that way is particularly interesting. These findings were used during experimental investigation of synthesis, properties and application possibilities of emeraldine salt PANI_ES-CeO2-δ composites. CeO2-δ powders were produced by self-propagated solid state synthesis, or hydrothermal synthesis and contain different concentrations of O-vacancies. Structure, thermodynamical and electrochemical properties of PANI_ES@CeO2-δ composites were investigated by SEM, FTIR, Raman, TG/DTA and CV measurements. It was found that PANI_ES-CeO2-δ interactions, in dependence on CeO2-δ properties, weaken the polymer interchain bonds, decrease the composites mobility, but elevate ions attraction from electrolyte and improve the composites charge storage ability. The obtained results suggest that the investigated composites are novel materials with very high charge storage capacity, stable in acid solution, which makes them highly perspective as supercapacitors electrode materials.
PB  - Универзитет у Београду, Факултет за физичку хемију
T2  - Универзитет у Београду
T1  - Struktura i elektrohemijska svojstva polianilina i njegovih kompozita sintetisanih u prisustvu nestehiometrijskog cerijum(IV)-oksida CeO2ß- eksperimentalni i teorijski pristup
UR  - https://hdl.handle.net/21.15107/rcub_nardus_18358
ER  - 

@phdthesis{
author = "Kuzmanović, Bojana",
year = "2021",
abstract = "Uprkos opsežnim istraživanjima i primenama polianilina (PANI), uticaj kiseonika i -OH grupe na njegova svojstva nije u potpunosti razjašnjen. Zbog toga su u ovoj tezi urađeni detaljni kvantni proračuni interakcija PANI_PNB (pernigranilin baza) i PANI_EB (emeraldin baza) tertramera sa O2, H2O i -OH grupom i promena nastalih usled vezivanja O atoma i -OH grupe na različite položaje na njima. Ustanovljeno je da perturbacije indukovane vezivanjima jako zavise od forme PANI, od atoma ili grupe koja se veže i od položaja vezivanja na molekulu, što nudi raznovrsne mogućnosti modifikacije svojstava PANI materijala i razumevanje njihovih promena u realnim uslovima eksploatacije. Posebno je interesantna mogućnost uspostavljanja provodnog režima i jake apsorpcije u vidljivom delu spektra uočena u ovako modifikovanom PANI_PNB. Ova saznanja su iskorišćena tokom eksperimentalnih ispitivanja sinteze, svojstava i mogućnosti primene kompozita sačinjenih od PANI_ES (emeraldin so) i nanoprahova CeO2-δ sa različitom koncentracijom O-vakancija, dobijenih sintezom u čvrstom stanju ili hidrotermalnom sintezom. Struktura, termodinamička i elektrohemijska svojstva kompozita PANI_ES@CeO2-δ su ispitana FTIR i ramanskom spektroskopijom, skenirajućom elektronskom mikroskopijom, TG/DTA analizom i metodom CV. Utvrđeno je da PANI_ES-CeO2-δ interakcije slabe veze između lanaca polimera, smanjuju provodljivost kompozita, ali, zavisno od svojstava ugrađenog oksida, olakšavaju privlačenje jona iz elektrolita i pospešuju skladištenje naelektrisanja u kompozitu. Dobijeni rezultati pokazuju da su ispitivani kompoziti novi materijali, sa izuzetno velikim kapacitetom za skladištenje naelektrisanja, stabilni u kiselom rastvoru, što ih čini veoma perspektivnim za izradu elektroda za superkondenzatore., In spite of intensive investigation and applications of polyaniline (PANI) influence of oxygen and -OH group on its properties is not well understood. For this reason detailed quantum-mechanic calculations of pernigraniline base PANI_PNB, and emeraldine base PANI_EB tetramers interactions with O2, H2O, and -OH group, and of consequences of O and -OH attachment on various molecular positions were performed. It was established that attachment induced perturbations strongly depend on PANI form, the attached specie, and the attachment position, offering versatile possibilities for PANI modification, and for monitoring its behavior under realistic exploitation conditions. The established possibility to produce the conducting regime and strong absorption in the visible range of spectrum in PANI_PNB modified that way is particularly interesting. These findings were used during experimental investigation of synthesis, properties and application possibilities of emeraldine salt PANI_ES-CeO2-δ composites. CeO2-δ powders were produced by self-propagated solid state synthesis, or hydrothermal synthesis and contain different concentrations of O-vacancies. Structure, thermodynamical and electrochemical properties of PANI_ES@CeO2-δ composites were investigated by SEM, FTIR, Raman, TG/DTA and CV measurements. It was found that PANI_ES-CeO2-δ interactions, in dependence on CeO2-δ properties, weaken the polymer interchain bonds, decrease the composites mobility, but elevate ions attraction from electrolyte and improve the composites charge storage ability. The obtained results suggest that the investigated composites are novel materials with very high charge storage capacity, stable in acid solution, which makes them highly perspective as supercapacitors electrode materials.",
publisher = "Универзитет у Београду, Факултет за физичку хемију",
journal = "Универзитет у Београду",
title = "Struktura i elektrohemijska svojstva polianilina i njegovih kompozita sintetisanih u prisustvu nestehiometrijskog cerijum(IV)-oksida CeO2ß- eksperimentalni i teorijski pristup",
url = "https://hdl.handle.net/21.15107/rcub_nardus_18358"
}

Kuzmanović, B.. (2021). Struktura i elektrohemijska svojstva polianilina i njegovih kompozita sintetisanih u prisustvu nestehiometrijskog cerijum(IV)-oksida CeO2ß- eksperimentalni i teorijski pristup. in Универзитет у Београду
Универзитет у Београду, Факултет за физичку хемију..
https://hdl.handle.net/21.15107/rcub_nardus_18358

Kuzmanović B. Struktura i elektrohemijska svojstva polianilina i njegovih kompozita sintetisanih u prisustvu nestehiometrijskog cerijum(IV)-oksida CeO2ß- eksperimentalni i teorijski pristup. in Универзитет у Београду. 2021;.
https://hdl.handle.net/21.15107/rcub_nardus_18358 .

Kuzmanović, Bojana, "Struktura i elektrohemijska svojstva polianilina i njegovih kompozita sintetisanih u prisustvu nestehiometrijskog cerijum(IV)-oksida CeO2ß- eksperimentalni i teorijski pristup" in Универзитет у Београду (2021),
https://hdl.handle.net/21.15107/rcub_nardus_18358 .

TY  - JOUR
AU  - Vujković, Milica 
AU  - Etinski, Mihajlo
AU  - Vasić, Borislav
AU  - Kuzmanović, Bojana
AU  - Bajuk-Bogdanović, Danica V.
AU  - Dominko, Robert
AU  - Mentus, Slavko V.
PY  - 2021
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/9645
AB  - The high redox activity of polyaniline emeraldine salt (PANI-ES) was revealed in the aqueous solution of Al-salt, which makes this polymer attractive as an electrode material for aqueous aluminum electrochemical storage devices. Its redox behavior in Al(NO3)3, Al(NO3)3+HCl, AlCl3 and HCl was investigated by Cyclic Voltammetry and Chronopotentiometry. While the proton exchange determines PANI's redox behavior in strong acidic solutions, anion doping/dedoping is a more dominant process in less acidic Al-salt solutions. The formation/dissolution of solid-state nitrate complexes is proposed to happen during PANI's redox switching in Al(NO3)3, which causes disappearance and reappearance of grain boundaries, as revealed by AFM. Combined experimental and DFT approaches identify Al-salt as a secondary dopant of protonated PANI-ES (by Lewis acid-base complexation), which causes polaron→bipolaron conversion. The change in the redox mechanism of PANI-ES, caused by the substitution of HCl with Al(NO3)3, did not attenuate its charge storage ability. Moreover, PANI-ES delivers a higher capacitance in Al(NO3)3, amounting to 269 F g−1 at 10 A g−1. Furthermore, the use of Al(NO3)3 results in attenuated electrochemical PANI overoxidation, when compared to HCl, thus providing better capacitance retention upon potentiodynamic cycling. The results open novel perspective of using PANI-based materials for more suitable energy storage devices.
T2  - Journal of Power Sources
T1  - Polyaniline as a charge storage material in an aqueous aluminum-based electrolyte: Can aluminum ions play the role of protons?
VL  - 482
SP  - 228937
DO  - 10.1016/j.jpowsour.2020.228937
ER  - 

@article{
author = "Vujković, Milica  and Etinski, Mihajlo and Vasić, Borislav and Kuzmanović, Bojana and Bajuk-Bogdanović, Danica V. and Dominko, Robert and Mentus, Slavko V.",
year = "2021",
abstract = "The high redox activity of polyaniline emeraldine salt (PANI-ES) was revealed in the aqueous solution of Al-salt, which makes this polymer attractive as an electrode material for aqueous aluminum electrochemical storage devices. Its redox behavior in Al(NO3)3, Al(NO3)3+HCl, AlCl3 and HCl was investigated by Cyclic Voltammetry and Chronopotentiometry. While the proton exchange determines PANI's redox behavior in strong acidic solutions, anion doping/dedoping is a more dominant process in less acidic Al-salt solutions. The formation/dissolution of solid-state nitrate complexes is proposed to happen during PANI's redox switching in Al(NO3)3, which causes disappearance and reappearance of grain boundaries, as revealed by AFM. Combined experimental and DFT approaches identify Al-salt as a secondary dopant of protonated PANI-ES (by Lewis acid-base complexation), which causes polaron→bipolaron conversion. The change in the redox mechanism of PANI-ES, caused by the substitution of HCl with Al(NO3)3, did not attenuate its charge storage ability. Moreover, PANI-ES delivers a higher capacitance in Al(NO3)3, amounting to 269 F g−1 at 10 A g−1. Furthermore, the use of Al(NO3)3 results in attenuated electrochemical PANI overoxidation, when compared to HCl, thus providing better capacitance retention upon potentiodynamic cycling. The results open novel perspective of using PANI-based materials for more suitable energy storage devices.",
journal = "Journal of Power Sources",
title = "Polyaniline as a charge storage material in an aqueous aluminum-based electrolyte: Can aluminum ions play the role of protons?",
volume = "482",
pages = "228937",
doi = "10.1016/j.jpowsour.2020.228937"
}

Vujković, M., Etinski, M., Vasić, B., Kuzmanović, B., Bajuk-Bogdanović, D. V., Dominko, R.,& Mentus, S. V.. (2021). Polyaniline as a charge storage material in an aqueous aluminum-based electrolyte: Can aluminum ions play the role of protons?. in Journal of Power Sources, 482, 228937.
https://doi.org/10.1016/j.jpowsour.2020.228937

Vujković M, Etinski M, Vasić B, Kuzmanović B, Bajuk-Bogdanović DV, Dominko R, Mentus SV. Polyaniline as a charge storage material in an aqueous aluminum-based electrolyte: Can aluminum ions play the role of protons?. in Journal of Power Sources. 2021;482:228937.
doi:10.1016/j.jpowsour.2020.228937 .

Vujković, Milica , Etinski, Mihajlo, Vasić, Borislav, Kuzmanović, Bojana, Bajuk-Bogdanović, Danica V., Dominko, Robert, Mentus, Slavko V., "Polyaniline as a charge storage material in an aqueous aluminum-based electrolyte: Can aluminum ions play the role of protons?" in Journal of Power Sources, 482 (2021):228937,
https://doi.org/10.1016/j.jpowsour.2020.228937 . .

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

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

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

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

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

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

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

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

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

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

TY  - JOUR
AU  - Kuzmanović, Bojana
AU  - Vujković, Milica
AU  - Tomić, Nataša M.
AU  - Bajuk-Bogdanović, Danica V.
AU  - Lazović, Vladimir M.
AU  - Šljukić, Biljana
AU  - Ivanović, Nenad
AU  - Mentus, Slavko V.
PY  - 2019
UR  - https://linkinghub.elsevier.com/retrieve/pii/S0013468619305584
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8135
AB  - Cerium oxide (CeO 2-δ ) ultrafine nanoparticles, with the lower (CeO 2-δ -HT) and higher (CeO 2-δ -SS) fraction of oxygen vacancies, were used as anchoring sites for the polymerization of aniline in acidic medium. As a result, polyaniline-emeraldine salt (PANI-ES)-based composites (PANI-ES@CeO 2-δ -HT and PANI-ES@CeO 2-δ -SS) were obtained. The interaction between CeO 2-δ and PANI was examined by FTIR and Raman spectroscopy. The PANI polymerization is initiated via electrostatic interaction of anilinium cation and Cl − ions (adsorbed at the protonated hydroxyl groups of CeO 2-δ ), and proceeds with hydrogen and nitrogen interaction with oxide nanoparticles. Tailoring the oxygen vacancy population of oxide offers the possibility to control the type of PANI-cerium oxide interaction, and consequently structural, electrical, thermal, electronic and charge storage properties of composite. A high capacitance of synthesized materials, reaching ∼294 F g −1 (PANI-ES), ∼299 F g −1 (PANI-ES@CeO 2-δ -HT) and ∼314 F g −1 (PANI-ES@CeO 2-δ -SS), was measured in 1 M HCl, at a common scan rate of 20 mV s −1 . The high adhesion of PANI with cerium oxide prevents the oxide from its slow dissolution in 1MHCl thus providing the stability of this composite in an acidic solution. The rate of electrochemical oxidation of emeraldine salt into pernigraniline was also found to depend on CeO 2-δ characteristics. © 2019 Elsevier Ltd
T2  - Electrochimica Acta
T1  - The influence of oxygen vacancy concentration in nanodispersed non-stoichiometric CeO2-δ oxides on the physico-chemical properties of conducting polyaniline/CeO2 composites
VL  - 306
SP  - 506
EP  - 515
DO  - 10.1016/j.electacta.2019.03.135
ER  - 

@article{
author = "Kuzmanović, Bojana and Vujković, Milica and Tomić, Nataša M. and Bajuk-Bogdanović, Danica V. and Lazović, Vladimir M. and Šljukić, Biljana and Ivanović, Nenad and Mentus, Slavko V.",
year = "2019",
abstract = "Cerium oxide (CeO 2-δ ) ultrafine nanoparticles, with the lower (CeO 2-δ -HT) and higher (CeO 2-δ -SS) fraction of oxygen vacancies, were used as anchoring sites for the polymerization of aniline in acidic medium. As a result, polyaniline-emeraldine salt (PANI-ES)-based composites (PANI-ES@CeO 2-δ -HT and PANI-ES@CeO 2-δ -SS) were obtained. The interaction between CeO 2-δ and PANI was examined by FTIR and Raman spectroscopy. The PANI polymerization is initiated via electrostatic interaction of anilinium cation and Cl − ions (adsorbed at the protonated hydroxyl groups of CeO 2-δ ), and proceeds with hydrogen and nitrogen interaction with oxide nanoparticles. Tailoring the oxygen vacancy population of oxide offers the possibility to control the type of PANI-cerium oxide interaction, and consequently structural, electrical, thermal, electronic and charge storage properties of composite. A high capacitance of synthesized materials, reaching ∼294 F g −1 (PANI-ES), ∼299 F g −1 (PANI-ES@CeO 2-δ -HT) and ∼314 F g −1 (PANI-ES@CeO 2-δ -SS), was measured in 1 M HCl, at a common scan rate of 20 mV s −1 . The high adhesion of PANI with cerium oxide prevents the oxide from its slow dissolution in 1MHCl thus providing the stability of this composite in an acidic solution. The rate of electrochemical oxidation of emeraldine salt into pernigraniline was also found to depend on CeO 2-δ characteristics. © 2019 Elsevier Ltd",
journal = "Electrochimica Acta",
title = "The influence of oxygen vacancy concentration in nanodispersed non-stoichiometric CeO2-δ oxides on the physico-chemical properties of conducting polyaniline/CeO2 composites",
volume = "306",
pages = "506-515",
doi = "10.1016/j.electacta.2019.03.135"
}

Kuzmanović, B., Vujković, M., Tomić, N. M., Bajuk-Bogdanović, D. V., Lazović, V. M., Šljukić, B., Ivanović, N.,& Mentus, S. V.. (2019). The influence of oxygen vacancy concentration in nanodispersed non-stoichiometric CeO2-δ oxides on the physico-chemical properties of conducting polyaniline/CeO2 composites. in Electrochimica Acta, 306, 506-515.
https://doi.org/10.1016/j.electacta.2019.03.135

Kuzmanović B, Vujković M, Tomić NM, Bajuk-Bogdanović DV, Lazović VM, Šljukić B, Ivanović N, Mentus SV. The influence of oxygen vacancy concentration in nanodispersed non-stoichiometric CeO2-δ oxides on the physico-chemical properties of conducting polyaniline/CeO2 composites. in Electrochimica Acta. 2019;306:506-515.
doi:10.1016/j.electacta.2019.03.135 .

Kuzmanović, Bojana, Vujković, Milica, Tomić, Nataša M., Bajuk-Bogdanović, Danica V., Lazović, Vladimir M., Šljukić, Biljana, Ivanović, Nenad, Mentus, Slavko V., "The influence of oxygen vacancy concentration in nanodispersed non-stoichiometric CeO2-δ oxides on the physico-chemical properties of conducting polyaniline/CeO2 composites" in Electrochimica Acta, 306 (2019):506-515,
https://doi.org/10.1016/j.electacta.2019.03.135 . .

TY  - JOUR
AU  - Kuzmanović, Bojana
AU  - Ostojić, Stanko
AU  - Radisavljević, Ivana
AU  - Minić, Dragica M.
AU  - Ivanović, Nenad
PY  - 2019
UR  - https://linkinghub.elsevier.com/retrieve/pii/S0379677919300736
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8136
AB  - In spite of extensive investigation and applications, influence of oxygen (O), and humidity on polyaniline (PANI) behaviour is not well understood. For this reason we have performed semi-empirical quantum mechanics, and ab-initio calculations of the pernigraniline base (PNB) PANI oligomers, of various lengths, before and after approach of H 2 O, O 2 , and hydroxyl (OH − ) group, and attachment of OH − and O to various molecular positions. Structure, charge and electrostatic potential distribution, relevant energies and enthalpies, infrared and electronic spectra of the PNB tetramer equilibrium conformation, and their changes induced by specific OH − , and O attachments are determined. These results provide identification of the most probable positions for O 2 and H 2 O approach to PNB_PANI, enthalpies of OH − and O attachments to them, changes of molecular properties induced by the attachments, and infrared and electronic modes that are most suitable for the attachments detection. The results are compared to the existing experimental data, and the results of similar calculations, and implications for the PNB_PANI applications are notified. © 2019 Elsevier B.V.
T2  - Synthetic Metals
T1  - Calculations of oxygen and humidity influence on properties of pernigraniline base polyaniline oligomers
VL  - 251
SP  - 85
EP  - 94
DO  - 10.1016/j.synthmet.2019.03.014
ER  - 

@article{
author = "Kuzmanović, Bojana and Ostojić, Stanko and Radisavljević, Ivana and Minić, Dragica M. and Ivanović, Nenad",
year = "2019",
abstract = "In spite of extensive investigation and applications, influence of oxygen (O), and humidity on polyaniline (PANI) behaviour is not well understood. For this reason we have performed semi-empirical quantum mechanics, and ab-initio calculations of the pernigraniline base (PNB) PANI oligomers, of various lengths, before and after approach of H 2 O, O 2 , and hydroxyl (OH − ) group, and attachment of OH − and O to various molecular positions. Structure, charge and electrostatic potential distribution, relevant energies and enthalpies, infrared and electronic spectra of the PNB tetramer equilibrium conformation, and their changes induced by specific OH − , and O attachments are determined. These results provide identification of the most probable positions for O 2 and H 2 O approach to PNB_PANI, enthalpies of OH − and O attachments to them, changes of molecular properties induced by the attachments, and infrared and electronic modes that are most suitable for the attachments detection. The results are compared to the existing experimental data, and the results of similar calculations, and implications for the PNB_PANI applications are notified. © 2019 Elsevier B.V.",
journal = "Synthetic Metals",
title = "Calculations of oxygen and humidity influence on properties of pernigraniline base polyaniline oligomers",
volume = "251",
pages = "85-94",
doi = "10.1016/j.synthmet.2019.03.014"
}

Kuzmanović, B., Ostojić, S., Radisavljević, I., Minić, D. M.,& Ivanović, N.. (2019). Calculations of oxygen and humidity influence on properties of pernigraniline base polyaniline oligomers. in Synthetic Metals, 251, 85-94.
https://doi.org/10.1016/j.synthmet.2019.03.014

Kuzmanović B, Ostojić S, Radisavljević I, Minić DM, Ivanović N. Calculations of oxygen and humidity influence on properties of pernigraniline base polyaniline oligomers. in Synthetic Metals. 2019;251:85-94.
doi:10.1016/j.synthmet.2019.03.014 .

Kuzmanović, Bojana, Ostojić, Stanko, Radisavljević, Ivana, Minić, Dragica M., Ivanović, Nenad, "Calculations of oxygen and humidity influence on properties of pernigraniline base polyaniline oligomers" in Synthetic Metals, 251 (2019):85-94,
https://doi.org/10.1016/j.synthmet.2019.03.014 . .

TY  - CONF
AU  - Paskaš Mamula, Bojana
AU  - Grbović Novaković, Jasmina
AU  - Milanović, Igor
AU  - Kuzmanović, Bojana
AU  - Biliškov, Nikola
AU  - Novaković, Nikola
PY  - 2018
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11295
PB  - Belgrade : Vinča Institue of Nuclear Sciences, University of Belgrade : Hydrogen Economy Initiative Serbia
C3  - 3rd International Symposium on Materials for Energy Storage and Conversion : Program & Book of Abstracts
T1  - Interaction of amidoborane molecular chains with alkali metals: a theoretical study
SP  - 100
EP  - 100
UR  - https://hdl.handle.net/21.15107/rcub_vinar_11295
ER  - 

@conference{
author = "Paskaš Mamula, Bojana and Grbović Novaković, Jasmina and Milanović, Igor and Kuzmanović, Bojana and Biliškov, Nikola and Novaković, Nikola",
year = "2018",
publisher = "Belgrade : Vinča Institue of Nuclear Sciences, University of Belgrade : Hydrogen Economy Initiative Serbia",
journal = "3rd International Symposium on Materials for Energy Storage and Conversion : Program & Book of Abstracts",
title = "Interaction of amidoborane molecular chains with alkali metals: a theoretical study",
pages = "100-100",
url = "https://hdl.handle.net/21.15107/rcub_vinar_11295"
}

Paskaš Mamula, B., Grbović Novaković, J., Milanović, I., Kuzmanović, B., Biliškov, N.,& Novaković, N.. (2018). Interaction of amidoborane molecular chains with alkali metals: a theoretical study. in 3rd International Symposium on Materials for Energy Storage and Conversion : Program & Book of Abstracts
Belgrade : Vinča Institue of Nuclear Sciences, University of Belgrade : Hydrogen Economy Initiative Serbia., 100-100.
https://hdl.handle.net/21.15107/rcub_vinar_11295

Paskaš Mamula B, Grbović Novaković J, Milanović I, Kuzmanović B, Biliškov N, Novaković N. Interaction of amidoborane molecular chains with alkali metals: a theoretical study. in 3rd International Symposium on Materials for Energy Storage and Conversion : Program & Book of Abstracts. 2018;:100-100.
https://hdl.handle.net/21.15107/rcub_vinar_11295 .

Paskaš Mamula, Bojana, Grbović Novaković, Jasmina, Milanović, Igor, Kuzmanović, Bojana, Biliškov, Nikola, Novaković, Nikola, "Interaction of amidoborane molecular chains with alkali metals: a theoretical study" in 3rd International Symposium on Materials for Energy Storage and Conversion : Program & Book of Abstracts (2018):100-100,
https://hdl.handle.net/21.15107/rcub_vinar_11295 .

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  - Radisavljević, Ivana
AU  - Kuzmanović, Bojana
AU  - Novaković, Nikola
AU  - Mahnke, Heinz-Eberhard
AU  - Vulićević, Lj.
AU  - Kurko, Sandra V.
AU  - Ivanović, Nenad
PY  - 2017
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1383
AB  - Structural and electronic properties, oxidation and aging effect of electrochemically (EC) synthesized magnetite nanopowders (NPs) are studied by means of X-ray diffraction (XRD), X-ray absorption fine structure (XAFS) and X-ray magnetic circular dichroism (XMCD). The obtained results enabled to get a direct insight into the structure and electronic properties of Fe immediate surrounding and to elucidate the influence of preparation conditions on stoichiometry of NPs and their stability in ambient conditions. All investigated NPs are produced as nonestoichiometric Fe3-delta O4 oxide phases, with the lattice constant and the Fe2+/Fe3+ ratio both in-between the values for bulk maghemite and magnetite. NPs synthesized under smaller current density (J = 200 mA/dm(2)) are more magnetite-alike, whereas larger current density (J = 1000 mA/dm(2)) has led to formation of NPs closer to maghemite. Oxidation of magnetite-like NPs is slower, although in the course of time particles agglomerate and oxide penetrates into the core. Maghemite-like NPs oxidize much faster and the oxide layer which is confined close to the particles surface protects the core from further oxidation. In all NPs the fist coordination around Fe is pretty stable against both temperature and oxidation process. The temperature change from 293 K to 20 K considerably affects the second coordination around Fe, which is most likely a consequence of the Verwey transition present in all investigated samples. (C) 2016 Elsevier B.V. All rights reserved.
T2  - Journal of Alloys and Compounds
T1  - Structural stability and local electronic properties of some EC synthesized magnetite nanopowders
VL  - 697
SP  - 409
EP  - 416
DO  - 10.1016/j.jallcom.2016.11.090
ER  - 

@article{
author = "Radisavljević, Ivana and Kuzmanović, Bojana and Novaković, Nikola and Mahnke, Heinz-Eberhard and Vulićević, Lj. and Kurko, Sandra V. and Ivanović, Nenad",
year = "2017",
abstract = "Structural and electronic properties, oxidation and aging effect of electrochemically (EC) synthesized magnetite nanopowders (NPs) are studied by means of X-ray diffraction (XRD), X-ray absorption fine structure (XAFS) and X-ray magnetic circular dichroism (XMCD). The obtained results enabled to get a direct insight into the structure and electronic properties of Fe immediate surrounding and to elucidate the influence of preparation conditions on stoichiometry of NPs and their stability in ambient conditions. All investigated NPs are produced as nonestoichiometric Fe3-delta O4 oxide phases, with the lattice constant and the Fe2+/Fe3+ ratio both in-between the values for bulk maghemite and magnetite. NPs synthesized under smaller current density (J = 200 mA/dm(2)) are more magnetite-alike, whereas larger current density (J = 1000 mA/dm(2)) has led to formation of NPs closer to maghemite. Oxidation of magnetite-like NPs is slower, although in the course of time particles agglomerate and oxide penetrates into the core. Maghemite-like NPs oxidize much faster and the oxide layer which is confined close to the particles surface protects the core from further oxidation. In all NPs the fist coordination around Fe is pretty stable against both temperature and oxidation process. The temperature change from 293 K to 20 K considerably affects the second coordination around Fe, which is most likely a consequence of the Verwey transition present in all investigated samples. (C) 2016 Elsevier B.V. All rights reserved.",
journal = "Journal of Alloys and Compounds",
title = "Structural stability and local electronic properties of some EC synthesized magnetite nanopowders",
volume = "697",
pages = "409-416",
doi = "10.1016/j.jallcom.2016.11.090"
}

Radisavljević, I., Kuzmanović, B., Novaković, N., Mahnke, H., Vulićević, Lj., Kurko, S. V.,& Ivanović, N.. (2017). Structural stability and local electronic properties of some EC synthesized magnetite nanopowders. in Journal of Alloys and Compounds, 697, 409-416.
https://doi.org/10.1016/j.jallcom.2016.11.090

Radisavljević I, Kuzmanović B, Novaković N, Mahnke H, Vulićević L, Kurko SV, Ivanović N. Structural stability and local electronic properties of some EC synthesized magnetite nanopowders. in Journal of Alloys and Compounds. 2017;697:409-416.
doi:10.1016/j.jallcom.2016.11.090 .

Radisavljević, Ivana, Kuzmanović, Bojana, Novaković, Nikola, Mahnke, Heinz-Eberhard, Vulićević, Lj., Kurko, Sandra V., Ivanović, Nenad, "Structural stability and local electronic properties of some EC synthesized magnetite nanopowders" in Journal of Alloys and Compounds, 697 (2017):409-416,
https://doi.org/10.1016/j.jallcom.2016.11.090 . .

TY  - JOUR
AU  - Dodevski, Vladimir
AU  - Stojmenović, Marija
AU  - Vujković, Milica
AU  - Krstić, Jugoslav B.
AU  - Krstić, Sanja S.
AU  - Bajuk-Bogdanović, Danica V.
AU  - Kuzmanović, Bojana
AU  - Kaluđerović, Branka V.
AU  - Mentus, Slavko V.
PY  - 2016
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1396
AB  - Activated carbon was prepared using plane tree seed as a cheap and renewable raw material. The samples were prepared by carbonization under N-2 atmosphere up to 850 degrees C, and activation in CO2 atmosphere at different both temperatures (750 and 850 degrees C) and times of activation (0.3,1 and 2 h). The influence of activation parameters on physicochemical properties was studied by XRPD, Raman spectroscopy, FTIR, N-2 physisorption, SEM and electrochemical methods. The pore structure was correlated to the specific capacitance and the amount of hydrogen stored, in alkaline, neutral and acidic electrolyte solution. The relationship of asymmetrical shape of CV curves with the porosity of samples has served to better understand some unclear issues related to the complex mechanism of charge storage. The sample activated at 850 degrees C for 2 h displayed the best behavior. At a high scan rate of 300 mV s(-1), its capacitance, amounted to similar to 26.8 mu F cm(-2) 19.69 mu F cm(-2) and 25.8 mu Fcm(-2) in KOH, Na2SO4, and H2SO4 solutions, respectively. (C) 2016 Elsevier Ltd. All rights reserved.
T2  - Electrochimica Acta
T1  - Complex insight into the charge storage behavior of active carbons obtained by carbonization of the plane tree seed
VL  - 222
SP  - 156
EP  - 171
DO  - 10.1016/j.electacta.2016.10.182
ER  - 

@article{
author = "Dodevski, Vladimir and Stojmenović, Marija and Vujković, Milica and Krstić, Jugoslav B. and Krstić, Sanja S. and Bajuk-Bogdanović, Danica V. and Kuzmanović, Bojana and Kaluđerović, Branka V. and Mentus, Slavko V.",
year = "2016",
abstract = "Activated carbon was prepared using plane tree seed as a cheap and renewable raw material. The samples were prepared by carbonization under N-2 atmosphere up to 850 degrees C, and activation in CO2 atmosphere at different both temperatures (750 and 850 degrees C) and times of activation (0.3,1 and 2 h). The influence of activation parameters on physicochemical properties was studied by XRPD, Raman spectroscopy, FTIR, N-2 physisorption, SEM and electrochemical methods. The pore structure was correlated to the specific capacitance and the amount of hydrogen stored, in alkaline, neutral and acidic electrolyte solution. The relationship of asymmetrical shape of CV curves with the porosity of samples has served to better understand some unclear issues related to the complex mechanism of charge storage. The sample activated at 850 degrees C for 2 h displayed the best behavior. At a high scan rate of 300 mV s(-1), its capacitance, amounted to similar to 26.8 mu F cm(-2) 19.69 mu F cm(-2) and 25.8 mu Fcm(-2) in KOH, Na2SO4, and H2SO4 solutions, respectively. (C) 2016 Elsevier Ltd. All rights reserved.",
journal = "Electrochimica Acta",
title = "Complex insight into the charge storage behavior of active carbons obtained by carbonization of the plane tree seed",
volume = "222",
pages = "156-171",
doi = "10.1016/j.electacta.2016.10.182"
}

Dodevski, V., Stojmenović, M., Vujković, M., Krstić, J. B., Krstić, S. S., Bajuk-Bogdanović, D. V., Kuzmanović, B., Kaluđerović, B. V.,& Mentus, S. V.. (2016). Complex insight into the charge storage behavior of active carbons obtained by carbonization of the plane tree seed. in Electrochimica Acta, 222, 156-171.
https://doi.org/10.1016/j.electacta.2016.10.182

Dodevski V, Stojmenović M, Vujković M, Krstić JB, Krstić SS, Bajuk-Bogdanović DV, Kuzmanović B, Kaluđerović BV, Mentus SV. Complex insight into the charge storage behavior of active carbons obtained by carbonization of the plane tree seed. in Electrochimica Acta. 2016;222:156-171.
doi:10.1016/j.electacta.2016.10.182 .

Dodevski, Vladimir, Stojmenović, Marija, Vujković, Milica, Krstić, Jugoslav B., Krstić, Sanja S., Bajuk-Bogdanović, Danica V., Kuzmanović, Bojana, Kaluđerović, Branka V., Mentus, Slavko V., "Complex insight into the charge storage behavior of active carbons obtained by carbonization of the plane tree seed" in Electrochimica Acta, 222 (2016):156-171,
https://doi.org/10.1016/j.electacta.2016.10.182 . .

TY  - JOUR
AU  - Mamula-Tartalja, Danica
AU  - Kuzmanović, Bojana
AU  - Bojanić, Slobodan
AU  - Radisavljević, Ivana
AU  - Ivanović, Nenad
PY  - 2016
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/973
AB  - Coating of nanoparticles by various molecules is promising way to modify their surfaces and extend their bio-functionality, and infrared (IR), and spectroscopy of electronic transitions at ultraviolet and visible (UV/VIS) wavelengths are suitable techniques to investigate details of their attachment at nanoparticle surface. In the present work structure and optical properties of dextran, chitosan, oleic acid and poly(ethylene glycol) have been investigated by semi-empirical quantum mechanics, and ab initio Hartree-Fock calculations using the HyperChem (R) software package (http://www.hyper.com). The equilibrium conformations, IR, and UV/VIS spectra of molecules of various lengths, before and after their attachment to the magnetite (111) surface are determined, and IR modes and UV/VIS transitions that change the most upon the molecules attachment identified. The results are compared to the existing experimental data and the results of similar calculations, and possible implications for biological applications of nanoparticles coated with the investigated molecules have been discussed.
PB  - Springer
T2  - Optical and Quantum Electronics
T1  - Calculations of optical properties of some molecules suitable for coating of nanoparticles for biological applications
VL  - 48
IS  - 4
DO  - 10.1007/s11082-016-0513-2
ER  - 

@article{
author = "Mamula-Tartalja, Danica and Kuzmanović, Bojana and Bojanić, Slobodan and Radisavljević, Ivana and Ivanović, Nenad",
year = "2016",
abstract = "Coating of nanoparticles by various molecules is promising way to modify their surfaces and extend their bio-functionality, and infrared (IR), and spectroscopy of electronic transitions at ultraviolet and visible (UV/VIS) wavelengths are suitable techniques to investigate details of their attachment at nanoparticle surface. In the present work structure and optical properties of dextran, chitosan, oleic acid and poly(ethylene glycol) have been investigated by semi-empirical quantum mechanics, and ab initio Hartree-Fock calculations using the HyperChem (R) software package (http://www.hyper.com). The equilibrium conformations, IR, and UV/VIS spectra of molecules of various lengths, before and after their attachment to the magnetite (111) surface are determined, and IR modes and UV/VIS transitions that change the most upon the molecules attachment identified. The results are compared to the existing experimental data and the results of similar calculations, and possible implications for biological applications of nanoparticles coated with the investigated molecules have been discussed.",
publisher = "Springer",
journal = "Optical and Quantum Electronics",
title = "Calculations of optical properties of some molecules suitable for coating of nanoparticles for biological applications",
volume = "48",
number = "4",
doi = "10.1007/s11082-016-0513-2"
}

Mamula-Tartalja, D., Kuzmanović, B., Bojanić, S., Radisavljević, I.,& Ivanović, N.. (2016). Calculations of optical properties of some molecules suitable for coating of nanoparticles for biological applications. in Optical and Quantum Electronics
Springer., 48(4).
https://doi.org/10.1007/s11082-016-0513-2

Mamula-Tartalja D, Kuzmanović B, Bojanić S, Radisavljević I, Ivanović N. Calculations of optical properties of some molecules suitable for coating of nanoparticles for biological applications. in Optical and Quantum Electronics. 2016;48(4).
doi:10.1007/s11082-016-0513-2 .

Mamula-Tartalja, Danica, Kuzmanović, Bojana, Bojanić, Slobodan, Radisavljević, Ivana, Ivanović, Nenad, "Calculations of optical properties of some molecules suitable for coating of nanoparticles for biological applications" in Optical and Quantum Electronics, 48, no. 4 (2016),
https://doi.org/10.1007/s11082-016-0513-2 . .