Ab Initio Study of Graphene Interaction with O-2, O, and O-
Аутори
Vasić Anićijević, Dragana D.Perović, Ivana M.
Maslovara, Slađana Lj.
Brković, Snežana M.
Žugić, Dragana
Laušević, Zoran
Marčeta Kaninski, Milica
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
A systematic ab initio (DFT-GGA) study of adsorption of various oxygen species on graphene has been performed in order to find out general trends and provide a good starting point to analyze the oxidation of more complex carbon materials. Particular attention was paid to finding an appropriate supercell model. According to our findings, atomic O is characterized by stable adsorption on graphene and very strong adsorption on defective graphene. On the other hand, O-2 does not adsorb on graphene and is allowed to diffuse freely to the defect, where it is expected to dissociate into two strongly adsorbed O atoms. The obtained results were compared with available theoretical data in the literature and good agreement was achieved.
Кључне речи:
grapheme / Adsorption / density functional theory / oxidationИзвор:
Macedonian Journal of Chemistry and Chemical Engineering, 2016, 35, 2, 271-274Финансирање / пројекти:
- Водонична енергија - развој нових материјала: електролитичко добијање водоника, водоничне горивне ћелије, изотопски ефекти (RS-MESTD-Basic Research (BR or ON)-172045)
DOI: 10.20450/mjcce.2016.1038
ISSN: 1857-5552; 1857-5625
WoS: 000392794300012
Scopus: 2-s2.0-85009961994
Колекције
Институција/група
VinčaTY - JOUR AU - Vasić Anićijević, Dragana D. AU - Perović, Ivana M. AU - Maslovara, Slađana Lj. AU - Brković, Snežana M. AU - Žugić, Dragana AU - Laušević, Zoran AU - Marčeta Kaninski, Milica PY - 2016 UR - https://vinar.vin.bg.ac.rs/handle/123456789/1404 AB - A systematic ab initio (DFT-GGA) study of adsorption of various oxygen species on graphene has been performed in order to find out general trends and provide a good starting point to analyze the oxidation of more complex carbon materials. Particular attention was paid to finding an appropriate supercell model. According to our findings, atomic O is characterized by stable adsorption on graphene and very strong adsorption on defective graphene. On the other hand, O-2 does not adsorb on graphene and is allowed to diffuse freely to the defect, where it is expected to dissociate into two strongly adsorbed O atoms. The obtained results were compared with available theoretical data in the literature and good agreement was achieved. T2 - Macedonian Journal of Chemistry and Chemical Engineering T1 - Ab Initio Study of Graphene Interaction with O-2, O, and O- VL - 35 IS - 2 SP - 271 EP - 274 DO - 10.20450/mjcce.2016.1038 ER -
@article{ author = "Vasić Anićijević, Dragana D. and Perović, Ivana M. and Maslovara, Slađana Lj. and Brković, Snežana M. and Žugić, Dragana and Laušević, Zoran and Marčeta Kaninski, Milica", year = "2016", abstract = "A systematic ab initio (DFT-GGA) study of adsorption of various oxygen species on graphene has been performed in order to find out general trends and provide a good starting point to analyze the oxidation of more complex carbon materials. Particular attention was paid to finding an appropriate supercell model. According to our findings, atomic O is characterized by stable adsorption on graphene and very strong adsorption on defective graphene. On the other hand, O-2 does not adsorb on graphene and is allowed to diffuse freely to the defect, where it is expected to dissociate into two strongly adsorbed O atoms. The obtained results were compared with available theoretical data in the literature and good agreement was achieved.", journal = "Macedonian Journal of Chemistry and Chemical Engineering", title = "Ab Initio Study of Graphene Interaction with O-2, O, and O-", volume = "35", number = "2", pages = "271-274", doi = "10.20450/mjcce.2016.1038" }
Vasić Anićijević, D. D., Perović, I. M., Maslovara, S. Lj., Brković, S. M., Žugić, D., Laušević, Z.,& Marčeta Kaninski, M.. (2016). Ab Initio Study of Graphene Interaction with O-2, O, and O-. in Macedonian Journal of Chemistry and Chemical Engineering, 35(2), 271-274. https://doi.org/10.20450/mjcce.2016.1038
Vasić Anićijević DD, Perović IM, Maslovara SL, Brković SM, Žugić D, Laušević Z, Marčeta Kaninski M. Ab Initio Study of Graphene Interaction with O-2, O, and O-. in Macedonian Journal of Chemistry and Chemical Engineering. 2016;35(2):271-274. doi:10.20450/mjcce.2016.1038 .
Vasić Anićijević, Dragana D., Perović, Ivana M., Maslovara, Slađana Lj., Brković, Snežana M., Žugić, Dragana, Laušević, Zoran, Marčeta Kaninski, Milica, "Ab Initio Study of Graphene Interaction with O-2, O, and O-" in Macedonian Journal of Chemistry and Chemical Engineering, 35, no. 2 (2016):271-274, https://doi.org/10.20450/mjcce.2016.1038 . .