Improving the photocatalytic properties of anatase TiO2(101) surface by co-doping with Cu and N: Ab initio study
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2017
Authors
Koteski, Vasil J.
Belošević-Čavor, Jelena

Umićević, Ana

Ivanovski, Valentin N.

Toprek, Dragan

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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.
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Applied Surface Science, 2017, 425, 1095-1100Funding / projects:
- Investigation of intermetallics and semiconductors and possible application in renewable energy sources (RS-171001)
- Nanostructured multifunctional materials and nanocomposites (RS-45018)
DOI: 10.1016/j.apsusc.2017.07.064
ISSN: 0169-4332; 1873-5584
WoS: 000410609400134
Scopus: 2-s2.0-85025708899
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VinčaTY - 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 . .