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

被引：82
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
收藏
页码：6067 / 6071
页数：5
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