Title of article
Absorption mechanism of proton on perovskite oxide surface
Author/Authors
Shimojo، نويسنده , , Fuyuki، نويسنده ,
Issue Information
هفته نامه با شماره پیاپی سال 2008
Pages
4
From page
807
To page
810
Abstract
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.
Keywords
Perovskite oxides , surface , pseudopotential , Density functional theory , proton
Journal title
Solid State Ionics
Serial Year
2008
Journal title
Solid State Ionics
Record number
1720576
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