Citation: TIAN Xiang-Gui, ZHANG Yue, YANG Tai-Sheng. First-Principles Study of H₂ Dissociative Adsorption Reactions on WO₃ Surfaces[J]. Acta Physico-Chimica Sinica, ;2012, 28(05): 1063-1069. doi: 10.3866/PKU.WHXB201203021 shu

First-Principles Study of H₂ Dissociative Adsorption Reactions on WO₃ Surfaces

1.
School of Materials Science and Engineering, Beihang University, Beijing 100191, P. R. China

Received Date: 31 October 2011
Available Online: 2 March 2012
Fund Project: 教育部长江学者和创新团队发展计划(IRT0805)资助项目 (IRT0805)

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 O_1c 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.
- WO₃,
- First-principles calculation,
- Gas sensor,
- Hydrogen adsorption
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沈阳化工大学材料科学与工程学院沈阳 110142

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First-Principles Study of H₂ Dissociative Adsorption Reactions on WO₃ Surfaces