Adsorption and diffusion of a molybdenum atom on the TiO2(110) surface:: A first-principles study

被引：11

作者：

Asaduzzaman, Abu Md. ^{[1
]}

Kruger, Peter ^{[1
]}

机构：

[1] Univ Bourgogne, CNRS, UMR 5209, Inst Carnot Bourgogne, F-21078 Dijon, France

来源：

PHYSICAL REVIEW B | 2007年 / 76卷 / 11期

关键词：

D O I：

10.1103/PhysRevB.76.115412

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A study on the structure and energetics of a single molybdenum atom adsorbed on the TiO2(110) surface is reported. All possible adsorption sites have been determined. Moreover, it is found that incorporation of the Mo atom into the first surface layer leads to considerably more stable structures than on any adsorption site. Different channels for migration of the molybdenum atom have been identified. The diffusion barriers of these channels have been determined. The results on structure and energetics are discussed by analyzing the electronic properties of the Mo/TiO2(110) systems.

引用

页数：6

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