Co-doping of TiO(2) with Cr and Sb was recently found to have a beneficial effect on the photocatalytic activity under visible-light irradiation. With the present comparative standard and hybrid density functional study we get new insight into the electronic structure of the system and provide a theoretical support to the experimental findings. Hybrid DFT better describes (i) the Cr d states splitting and thus the semiconducting properties of the Cr-doped system, and (ii) the localized nature of the Ti(3+) states produced by Sb doping. An electron transfer from the Sb-induced states to the Cr 3d levels is considered to be the reason for the enhanced photostability of the co-doped Cr/Sb system. (C) 2008 Elsevier B. V. All rights reserved.
DI VALENTIN, C., Pacchioni, G., Onishi, H., Kudo, A. (2009). Cr/Sb co-doped TiO(2) from first principles calculations. CHEMICAL PHYSICS LETTERS, 469(1-3), 166-171 [10.1016/j.cplett.2008.12.086].
Cr/Sb co-doped TiO(2) from first principles calculations
DI VALENTIN, CRISTIANA;PACCHIONI, GIANFRANCO;
2009
Abstract
Co-doping of TiO(2) with Cr and Sb was recently found to have a beneficial effect on the photocatalytic activity under visible-light irradiation. With the present comparative standard and hybrid density functional study we get new insight into the electronic structure of the system and provide a theoretical support to the experimental findings. Hybrid DFT better describes (i) the Cr d states splitting and thus the semiconducting properties of the Cr-doped system, and (ii) the localized nature of the Ti(3+) states produced by Sb doping. An electron transfer from the Sb-induced states to the Cr 3d levels is considered to be the reason for the enhanced photostability of the co-doped Cr/Sb system. (C) 2008 Elsevier B. V. All rights reserved.
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