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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2012,Vol.28>> Issue(05)>> 1063-1069     doi: 10.3866/PKU.WHXB201203021         中文摘要
THEORETICAL AND COMPUTATIONAL CHEMISTRY
First-Principles Study of H2 Dissociative Adsorption Reactions on WO3 Surfaces
TIAN Xiang-Gui, ZHANG Yue, YANG Tai-Sheng
School of Materials Science and Engineering, Beihang University, Beijing 100191, P. R. China
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The reaction mechanism of H2 dissociative adsorption on WO3 surfaces was studied by a first-principles method. Calculations for the clean surface indicated that the c(2×2) reconstruction was the most stable surface geometry. Four H2 dissociative adsorption models were investigated. The optimal configuration was for two H atoms adsorbed at the terminal O1c site, followed by water formation and an oxygen vacancy on the surface. The density of states (DOS) results revealed that H2 dissociative adsorption led to partial filling of the conduction band, which accounted for the increase of WO3 electrical conductivity upon H2 exposure.

Keywords: WO3   First-principles calculation   Gas sensor   Hydrogen adsorption  
Received: 2011-10-31 Accepted: 2012-02-22 Publication Date (Web): 2012-03-02
Corresponding Authors: ZHANG Yue Email: zhangy@buaa.edu.cn

Fund: The project was supported by the Cheung Kong Scholars of China and Innovative Research Team Program in University from Ministry of Education, China (IRT0805).

Cite this article: TIAN Xiang-Gui, ZHANG Yue, YANG Tai-Sheng. First-Principles Study of H2 Dissociative Adsorption Reactions on WO3 Surfaces[J]. Acta Phys. -Chim. Sin., 2012,28 (05): 1063-1069.    doi: 10.3866/PKU.WHXB201203021
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