The structure, electronic, and optical properties of (Sm,N)-codoped anatase TiO2 photocatalyst: A density functional study

被引：23

作者：

Lin, Yanming ^{[1
]}

Jiang, Zhenyi ^{[1
]}

Zhang, Ruiqin ^{[2
]}

Zhu, Chaoyuan ^{[3
,4
]}

Hu, Xiaoyun ^{[5
]}

Zhang, Xiaodong ^{[1
]}

Zhu, Haiyan ^{[1
]}

机构：

[1] NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China

[2] City Univ Hong Kong, Dept Phys & Mat Sci, Hong Kong, Hong Kong, Peoples R China

[3] Natl Chiao Tung Univ, Inst Mol Sci, Dept Appl Chem, Hsinchu 30050, Taiwan

[4] Natl Chiao Tung Univ, Ctr Interdisciplinary Mol Sci, Hsinchu 30050, Taiwan

[5] NW Univ Xian, Dept Phys, Xian 710069, Peoples R China

来源：

JOURNAL OF CATALYSIS | 2014年 / 309卷

基金：

中国国家自然科学基金;

关键词：

TiO2; Codoping; Visible-light photocatalyst; Density functional theory; VISIBLE-LIGHT PHOTOCATALYSIS; SI-DOPED TIO2; DFT PLUS U; TITANIUM-DIOXIDE; 1ST-PRINCIPLES CALCULATIONS; DEFECT FORMATION; NANOPARTICLES; CARBON; RUTILE;

D O I：

10.1016/j.jcat.2013.07.016

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：

The geometrical, electronic, and optical properties of Sm-doped, N-doped, and (Sm,N)-codoped anatase TiO2 were successfully calculated and simulated using the spin-polarized density functional theory. The researches of geometrical structures show that (Sm,N) codoping leads to lattice distortion, which reduces the recombination of the photogenerated electron-hole pairs. Moreover, the calculated results indicate that the synergistic effects of (Sm,N) codoping can lead to an obvious band gap narrowing and a N 2p state appearing in the forbidden gap, which leads to a significant redshift of the optical absorption edge and enhances the photocatalytic activity of the (Sm,N)-codoped anatase TiO2. (C) 2013 Elsevier Inc. All rights reserved.

引用

页码：115 / 120

页数：6

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