TY  - 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 . .