Substitutionally and interstitially Cu/Nco-doped anatase TiO2(101) surface is investigated by using density functional theory (DFT) calculations. The results suggest improved visible light photocatalytic activity over undoped anatase TiO2. Sizable lattice relaxation around the dopants is observed, followed by a formation of N-O bond. Depending on the local arrangement of atoms, localized states above the valence band maximum, deep into the band gap, and below the conduction band minimum are found. In addition, our calculation also predict band gap narrowing. The hybridization of the Cu 3d and N 2p states within the band gap and the other electronic and optical properties suggest a synergistic effect of the dopants in the enhancement of the visible light absorption on the (101) anatase surface. (C) 2017 Elsevier B.V. All rights reserved.
TY - JOUR
AU - Koteski, Vasil J.
AU - Belošević-Čavor, Jelena
AU - Umićević, Ana
AU - Ivanovski, Valentin N.
AU - Toprek, Dragan
PY - 2017
UR - https://vinar.vin.bg.ac.rs/handle/123456789/1721
AB - Substitutionally and interstitially Cu/Nco-doped anatase TiO2(101) surface is investigated by using density functional theory (DFT) calculations. The results suggest improved visible light photocatalytic activity over undoped anatase TiO2. Sizable lattice relaxation around the dopants is observed, followed by a formation of N-O bond. Depending on the local arrangement of atoms, localized states above the valence band maximum, deep into the band gap, and below the conduction band minimum are found. In addition, our calculation also predict band gap narrowing. The hybridization of the Cu 3d and N 2p states within the band gap and the other electronic and optical properties suggest a synergistic effect of the dopants in the enhancement of the visible light absorption on the (101) anatase surface. (C) 2017 Elsevier B.V. All rights reserved.
T2 - Applied Surface Science
T1 - Improving the photocatalytic properties of anatase TiO2(101) surface by co-doping with Cu and N: Ab initio study
VL - 425
SP - 1095
EP - 1100
DO - 10.1016/j.apsusc.2017.07.064
ER -
@article{
author = "Koteski, Vasil J. and Belošević-Čavor, Jelena and Umićević, Ana and Ivanovski, Valentin N. and Toprek, Dragan",
year = "2017",
abstract = "Substitutionally and interstitially Cu/Nco-doped anatase TiO2(101) surface is investigated by using density functional theory (DFT) calculations. The results suggest improved visible light photocatalytic activity over undoped anatase TiO2. Sizable lattice relaxation around the dopants is observed, followed by a formation of N-O bond. Depending on the local arrangement of atoms, localized states above the valence band maximum, deep into the band gap, and below the conduction band minimum are found. In addition, our calculation also predict band gap narrowing. The hybridization of the Cu 3d and N 2p states within the band gap and the other electronic and optical properties suggest a synergistic effect of the dopants in the enhancement of the visible light absorption on the (101) anatase surface. (C) 2017 Elsevier B.V. All rights reserved.",
journal = "Applied Surface Science",
title = "Improving the photocatalytic properties of anatase TiO2(101) surface by co-doping with Cu and N: Ab initio study",
volume = "425",
pages = "1095-1100",
doi = "10.1016/j.apsusc.2017.07.064"
}
Koteski, V. J., Belošević-Čavor, J., Umićević, A., Ivanovski, V. N.,& Toprek, D.. (2017). Improving the photocatalytic properties of anatase TiO2(101) surface by co-doping with Cu and N: Ab initio study. in Applied Surface Science, 425, 1095-1100.
https://doi.org/10.1016/j.apsusc.2017.07.064
Koteski VJ, Belošević-Čavor J, Umićević A, Ivanovski VN, Toprek D. Improving the photocatalytic properties of anatase TiO2(101) surface by co-doping with Cu and N: Ab initio study. in Applied Surface Science. 2017;425:1095-1100.
doi:10.1016/j.apsusc.2017.07.064 .
Koteski, Vasil J., Belošević-Čavor, Jelena, Umićević, Ana, Ivanovski, Valentin N., Toprek, Dragan, "Improving the photocatalytic properties of anatase TiO2(101) surface by co-doping with Cu and N: Ab initio study" in Applied Surface Science, 425 (2017):1095-1100,
https://doi.org/10.1016/j.apsusc.2017.07.064 . .
