Ab initio study of proton dynamics on perovskite oxide surfaces

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First-principles studies of the proton dynamics in perovskite oxides and the water adsorption on various oxide surfaces are briefly reviewed. Recent progress in the study of the microscopic mechanism of the proton absorption from perovskite oxide surfaces is also presented. It is shown that dopant ions on the surface and oxygen vacancies in the inside just below the surface play an important role for the proton absorption, while oxygen vacancies on the surface are influential for the dissociative adsorption of water molecules.

http://iopscience.iop.org/article/10.1016/j.stam.2007.08.004/meta

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