First-principles calculation on Pt- and Au-modified anatase TiO2(101) surface

被引：0
|
作者：
Ma X.-G. [1 ,2 ]
Yan J. [1 ]
Chen Z.-M. [1 ]
Zhu L. [1 ]
Xu G.-W. [1 ,2 ]
Huang C.-Y. [1 ,2 ]
Lv H. [1 ,2 ]
机构：
[1] School of Science, Hubei University of Technology, Wuhan
[2] Hubei Collaborative Innovation Center for High-efficiency Utilization of Solar Energy, Hubei University of Technology, Wuhan
来源：
Huang, Chu-Yun (chuyunh@163.com) | 1600年 / Science Press卷 / 31期
基金：
中国国家自然科学基金;
关键词：
Electronic structure; Photocatalysis; Surface modification; Titanium dioxide;
D O I：
10.15541/jim20150362
中图分类号：
学科分类号：
摘要：
Structure stability and electronic structures of anatase TiO2(101) surface modified by noble metal Pt and Au have been investigated using plane-wave ultrasoft pseudopotentials. The results show that the adsorption interaction is weak between noble atoms and anatase TiO2(101) surface, resulting in a slight effect on its electronic structure. However, under O-rich condition, it is found that Pt and Au atoms are favor of the Ti vacancies. Contrary to Au atom, Pt atom tends to diffuse from surface into bulk. Under Ti-rich condition, Pt and Au atoms are favor of the O vacancies. The calculated electronic structures of possible vacancy defects indicate that the appearance of surface vacancies not only avails to wet anatase TiO2(101) surfaces, but also enables their atoms to appear 5d impurity energy levels in band gap. © 2016, Science Press. All right reserved.
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页码：291 / 297
页数：6
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