Effects of the cooperative interaction on the diffusion of hydrogen on MgO(100).
作者： Ivano E. Castelli , Stefan G. Soriga , Isabela C. Man
DOI: 10.1063/1.5029329
关键词:
摘要: Understanding hydrogen diffusion is important for applications such as storage and spillover materials. On semiconductors, where paired electron acceptors donors stabilize each other, the depends on number of adsorbed fragments. Using density functional theory, we investigate effects preadsorbed hydrogens activation energy reaction path MgO(100): presence an unpaired causes a diffusion, O-sites, above surface with lower compared to case distorts surface. This effect missing Mg-sites.
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