Absorption mechanism of proton on perovskite oxide surface

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• 作者：Fuyuki Shimojo
• 关键词：Proton ; Perovskite oxides ; Surface ; Pseudopotential ; Density functional theory
• 刊名：Solid State Ionics
• 出版年：2008
• 出版时间：15 September 2008
• 年：2008
• 卷：179
• 期：21-26
• 页码：807-810
• 全文大小：721 K

文摘

The adsorption of a water molecule on the (001) surface of SrTiO₃ is studied by ab initio molecular-dynamics simulations. The microscopic process of the dissociative adsorption near a surface oxygen vacancy is examined by the population analysis in detail. Also, the dynamic behavior of a proton near the (001) surfaces of SrTiO₃ and SrCeO₃ is investigated. It is shown that dopant ions near the surface are influential for the proton absorption.