Cr/Sb co-doped TiO2 from first principles calculations

被引：68

作者：

Di Valentin, Cristiana ^{[1
]}

Pacchioni, Gianfranco ^{[1
]}

Onishi, Hiroshi ^{[2
]}

Kudo, Akihiko ^{[3
]}

机构：

[1] Univ Milano Bicocca, Dipartimento Sci Mat, I-50125 Florence, Italy

[2] Kobe Univ, Dept Chem, Kobe, Hyogo 6578501, Japan

[3] Tokyo Univ Sci, Fac Sci, Dept Appl Chem, Shinjuku Ku, Tokyo 1628601, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2009年 / 469卷 / 1-3期

基金：

日本科学技术振兴机构;

关键词：

VISIBLE-LIGHT PHOTOCATALYSIS; CODOPED TIO2; HARTREE-FOCK; ELECTRONIC-STRUCTURE; TITANIUM-DIOXIDE; RUTILE TIO2; NITROGEN; SURFACE; CR; PSEUDOPOTENTIALS;

D O I：

10.1016/j.cplett.2008.12.086

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Co-doping of TiO2 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 Ti3+ 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.

引用

页码：166 / 171

页数：6

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