First principles study of oxygen adsorption on the anatase TiO2 (101) surface

被引：12
|
作者：
Zeng, Wen [1 ,2 ]
Liu, Tianmo [1 ]
Li, Tianming [1 ]
Xie, Bijun [1 ]
机构：
[1] Chongqing Univ, Coll Mat Sci & Engn, Chongqing 400044, Peoples R China
[2] Chongqing Univ, State Key Lab Power Transmiss Equipment & Syst Se, Chongqing 400044, Peoples R China
来源：
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES | 2015年 / 67卷
基金：
中国国家自然科学基金;
关键词：
Anatase TiO2 (101) Surface; Oxygen adsorption; First-principles; HYDROGEN; ATOMS; WATER;
D O I：
10.1016/j.physe.2014.10.041
中图分类号：
TB3 [工程材料学];
学科分类号：
0805 ; 080502 ;
摘要：
The structural, adsorptive and electronic properties of oxygen adsorption on TiO2 (101) surface are investigated by first-principles calculation. The results show that adsorbed oxygen prefers to locate at Tisc side, the adsorption energy is relatively low. The electronic structure of surface has no significant changes after oxygen adsorption, indicating weak interaction between adsorbed oxygen and surface of TiO2. The defective (101) face is mainly formed by oxygen vacancy in the inner layer, while the oxygen vacancy in the subsurface affect the adsorption performance slightly. The adsorption site is mainly at Ti-5C for case of defective (101) face. That means the anatase TiO2 (101) face containing oxygen vacancy has the same gas adsorption mechanism as the perfect (101) face. This simulation mechanism may provide the instruction to further explore the TiO2-based thin film sensor. (C) 2014 Elsevier B.V. All rights reserved.
引用
收藏
页码：59 / 64
页数：6
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