Enhancing photocatalytic properties of rutile TiO2 by codoping with N and metals - Ab initio study
2015
Аутори
Belošević-Čavor, JelenaBatalović, Katarina
Koteski, Vasil J.
Radaković, Jana
Rangel, Carmen Mireya
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
Substitutional N to O and M to Ti (M = Pt, V, Sb) codoped rutile TiO2 was investigated using density functional theory (OFT) based calculations with both standard and hybrid exchange-correlation functionals. The band gaps calculated using generalized gradient approximation (GGA) exhibited narrowing compared to the pure rutile TiO2 in all the investigated cases. In contrast, the results obtained with hybrid exchange-correlation functional showed that there was no band gap narrowing, but doping induced localized states within the band gap just above the valence band, as well as below the conduction band for Pt doped TiO2. The presence of broad intermediate states (IS) in the band gap could enhance visible light absorption through a two step optical transition from the valence to the conduction band via the IS and at the same time lower recombination of the photo-generated charges. Copyright (C) 2015, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
Кључне речи:
N-metal codoped rutile TiO2 / Photocatalytic efficiency / First principles calculationsИзвор:
International Journal of Hydrogen Energy, 2015, 40, 31, 9696-9703Финансирање / пројекти:
- Истраживање интерметалика и полупроводника и могућа примена у обновљивим изворима енергије (RS-MESTD-Basic Research (BR or ON)-171001)
- Наноструктурни мултифункционални материјали и нанокомпозити (RS-MESTD-Integrated and Interdisciplinary Research (IIR or III)-45018)
- FCT Fundacao para a Ciencia e Tecnologia, through Portugal/Serbia bilateral project [451-03-02328/2012-14/04]
DOI: 10.1016/j.ijhydene.2015.06.001
ISSN: 0360-3199; 1879-3487
WoS: 000358626100009
Scopus: 2-s2.0-84938199214
Колекције
Институција/група
VinčaTY - JOUR AU - Belošević-Čavor, Jelena AU - Batalović, Katarina AU - Koteski, Vasil J. AU - Radaković, Jana AU - Rangel, Carmen Mireya PY - 2015 UR - https://vinar.vin.bg.ac.rs/handle/123456789/676 AB - Substitutional N to O and M to Ti (M = Pt, V, Sb) codoped rutile TiO2 was investigated using density functional theory (OFT) based calculations with both standard and hybrid exchange-correlation functionals. The band gaps calculated using generalized gradient approximation (GGA) exhibited narrowing compared to the pure rutile TiO2 in all the investigated cases. In contrast, the results obtained with hybrid exchange-correlation functional showed that there was no band gap narrowing, but doping induced localized states within the band gap just above the valence band, as well as below the conduction band for Pt doped TiO2. The presence of broad intermediate states (IS) in the band gap could enhance visible light absorption through a two step optical transition from the valence to the conduction band via the IS and at the same time lower recombination of the photo-generated charges. Copyright (C) 2015, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved. T2 - International Journal of Hydrogen Energy T1 - Enhancing photocatalytic properties of rutile TiO2 by codoping with N and metals - Ab initio study VL - 40 IS - 31 SP - 9696 EP - 9703 DO - 10.1016/j.ijhydene.2015.06.001 ER -
@article{ author = "Belošević-Čavor, Jelena and Batalović, Katarina and Koteski, Vasil J. and Radaković, Jana and Rangel, Carmen Mireya", year = "2015", abstract = "Substitutional N to O and M to Ti (M = Pt, V, Sb) codoped rutile TiO2 was investigated using density functional theory (OFT) based calculations with both standard and hybrid exchange-correlation functionals. The band gaps calculated using generalized gradient approximation (GGA) exhibited narrowing compared to the pure rutile TiO2 in all the investigated cases. In contrast, the results obtained with hybrid exchange-correlation functional showed that there was no band gap narrowing, but doping induced localized states within the band gap just above the valence band, as well as below the conduction band for Pt doped TiO2. The presence of broad intermediate states (IS) in the band gap could enhance visible light absorption through a two step optical transition from the valence to the conduction band via the IS and at the same time lower recombination of the photo-generated charges. Copyright (C) 2015, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.", journal = "International Journal of Hydrogen Energy", title = "Enhancing photocatalytic properties of rutile TiO2 by codoping with N and metals - Ab initio study", volume = "40", number = "31", pages = "9696-9703", doi = "10.1016/j.ijhydene.2015.06.001" }
Belošević-Čavor, J., Batalović, K., Koteski, V. J., Radaković, J.,& Rangel, C. M.. (2015). Enhancing photocatalytic properties of rutile TiO2 by codoping with N and metals - Ab initio study. in International Journal of Hydrogen Energy, 40(31), 9696-9703. https://doi.org/10.1016/j.ijhydene.2015.06.001
Belošević-Čavor J, Batalović K, Koteski VJ, Radaković J, Rangel CM. Enhancing photocatalytic properties of rutile TiO2 by codoping with N and metals - Ab initio study. in International Journal of Hydrogen Energy. 2015;40(31):9696-9703. doi:10.1016/j.ijhydene.2015.06.001 .
Belošević-Čavor, Jelena, Batalović, Katarina, Koteski, Vasil J., Radaković, Jana, Rangel, Carmen Mireya, "Enhancing photocatalytic properties of rutile TiO2 by codoping with N and metals - Ab initio study" in International Journal of Hydrogen Energy, 40, no. 31 (2015):9696-9703, https://doi.org/10.1016/j.ijhydene.2015.06.001 . .