Theoretical study on the electronic and optical properties of (N, Fe)-codoped anatase TiO2 photocatalyst

被引：84

作者：

Jia, Lichao ^{[1
]}

Wu, Congcong ^{[1
]}

Han, Song ^{[2
]}

Yao, Nian ^{[1
]}

Li, Yuanyuan ^{[1
]}

Li, Zongbao

Chi, Bo ^{[1
]}

Pu, Jian ^{[1
]}

Jian, Li ^{[1
]}

机构：

[1] Huazhong Univ Sci & Technol, Sch Mat Sci & Engn, State Key Lab Mat Proc & Die & Mould Technol, Wuhan 430074, Hubei, Peoples R China

[2] NE Forestry Univ, Coll Forestry, Harbin 150040, Peoples R China

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2011年 / 509卷 / 20期

基金：

美国国家科学基金会;

关键词：

Anatase TiO2; Doping; Visible-light photocatalyst; First-principle; VISIBLE-LIGHT IRRADIATION; DOPED TIO2; TITANIUM-DIOXIDE; NITROGEN; 1ST-PRINCIPLES; SURFACE; FILMS; OXIDE;

D O I：

10.1016/j.jallcom.2011.03.012

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：

Electronic and optical properties of pure, N-doped, Fe-doped and (N, Fe)-codoped anatase TiO2 were evaluated, respectively, by using the density functional theory. The results indicate that the elemental doping narrows the band gap of TiO2 and realize its visible-light response activity; and incorporation of Fe into N-doped TiO2 further increases the photocatalytic activity under visible-light irradiation compared with that of the N-doped TiO2. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：6067 / 6071

页数：5

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