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Acta Phys. Chim. Sin.  2012, Vol. 28 Issue (05): 1063-1069    DOI: 10.3866/PKU.WHXB201203021
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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Abstract  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.

Key wordsWO3      First-principles calculation      Gas sensor      Hydrogen adsorption     
Received: 31 October 2011      Published: 02 March 2012
MSC2000:  O647  
  O641  
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).

Corresponding Authors: ZHANG Yue     E-mail: zhangy@buaa.edu.cn
Cite this article:

TIAN Xiang-Gui, ZHANG Yue, YANG Tai-Sheng. First-Principles Study of H2 Dissociative Adsorption Reactions on WO3 Surfaces. Acta Phys. Chim. Sin., 2012, 28(05): 1063-1069.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB201203021     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2012/V28/I05/1063

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