First principle study of Cu-N, Cu and N-doped anatase TiO2

被引：24

作者：

Liu, Yiming ^{[1
,2
]}

Liang, Wei ^{[1
]}

Zhang, Wanggang ^{[1
]}

Zhang, Jianjun ^{[1
]}

Han, Peide ^{[1
]}

机构：

[1] Taiyuan Univ Technol, Coll Mat Sci & Engn, Taiyuan 030024, Peoples R China

[2] Shanxi Inst Analyt Sci, Taiyuan 030006, Peoples R China

来源：

SOLID STATE COMMUNICATIONS | 2013年 / 164卷

基金：

中国国家自然科学基金;

关键词：

Cu-N co-doped TiO2; Electronic structure; Density functional theory; 1ST-PRINCIPLES CALCULATIONS; CO; CATALYSTS; NITROGEN; CARBON; RUTILE; XPS;

D O I：

10.1016/j.ssc.2013.04.005

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Cu, N and Cu-N-doped anatase TiO2 are studied using density functional theory (DFT). It is found the band gap decreases after Cu-N co-doped. The intensity of adsorption spectra increases in the following order: Cu-N codoped >> Cu-doped >> N-doped >> pure anatase in visible region, indicating that the electrons on the valence band easily transit to the conduction band. In other words, theoretic calculation shows that the photocatalytic activity of Cu-N co-doped is higher than that of the corresponding single Cu or N-doped. (C) 2013 Elsevier Ltd. All rights reserved.

引用

页码：27 / 31

页数：5

共 28 条

[1] N dopant induced antiferromagnetism in anatase TiO2:: First principle study [J].

Bai, Yu ;

Chen, Qiang .

SOLID STATE COMMUNICATIONS, 2008, 147 (5-6) :169-171

[2] STRUCTURAL ELECTRONIC RELATIONSHIPS IN INORGANIC SOLIDS - POWDER NEUTRON-DIFFRACTION STUDIES OF THE RUTILE AND ANATASE POLYMORPHS OF TITANIUM-DIOXIDE AT 15 AND 295-K [J].

BURDETT, JK ;

HUGHBANKS, T ;

MILLER, GJ ;

RICHARDSON, JW ;

SMITH, JV .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1987, 109 (12) :3639-3646

[3] Carbon and nitrogen co-doped TiO2 with enhanced visible-light photocatalytic activity [J].

Chen, Daimei ;

Jiang, Zhongyi ;

Geng, Jiaqing ;

Wang, Qun ;

Yang, Dong .

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 2007, 46 (09) :2741-2746

[4] First-Principles Calculations on Electronic Structures of N/F-Doped and N-F-Codoped TiO2 Anatase (101) Surfaces [J].

Chen Qi-Li ;

Tang Chao-Qun .

ACTA PHYSICO-CHIMICA SINICA, 2009, 25 (05) :915-920

[5] From molecules to solids with the DMol3 approach [J].

Delley, B .

JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (18) :7756-7764

[6] Selective oxidation of propylene over gold deposited on titanium-based oxides [J].

Haruta, M ;

Uphade, BS ;

Tsubota, S ;

Miyamoto, A .

RESEARCH ON CHEMICAL INTERMEDIATES, 1998, 24 (03) :329-336

[7]

Howard C.J., 1991, ACTA CRYSTALLOGR B, V462, P1347

[8] XPS and XRD investigation of Co/Pd/TiO2 catalysts by different preparation methods [J].

Huang, Wei ;

Zuo, Zhijun ;

Han, Peide ;

Li, Zhihong ;

Zhao, Tingdong .

JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 2009, 173 (2-3) :88-95

[9]

Jones FH, 2001, SURF SCI REP, V42, P79

[10] Theoretical study of the structure and optical properties of carbon-doped rutile and anatase titanium oxides [J].

Kamisaka, H ;

Adachi, T ;

Yamashita, K .

JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (08)

← 1 2 3 →