Absorption mechanism of proton on perovskite ozide surface
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.
Proton Perovskite ozides Surface Pseudopotential Density functional theory
Fuyuki Shimojo
Department of Physics, Kumamoto University, Kumamoto 860-8555, Japan
国际会议
The 16th International Conference on Solid State Ionics(第十六届国际固态离子学会议)
上海
英文
807-810
2007-07-01（万方平台首次上网日期，不代表论文的发表时间）