Understanding hydrogen diffusion is important for applications such as hydrogen storage and spillover materials. On semiconductors, where paired electron acceptors and donors stabilize each other, the hydrogen diffusion depends on the number of adsorbed fragments. Using density functional theory, we investigate the effects of preadsorbed hydrogens on activation energy and reaction path for hydrogen diffusion on MgO(100): the presence of an unpaired hydrogen causes a diffusion, on O-sites, above the surface with a lower activation energy compared to the case of paired hydrogens where the diffusion distorts the surface. This effect is missing for diffusion on Mg-sites.

中文翻译：

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协同相互作用对氢在MgO（100）上扩散的影响

了解氢扩散对于诸如氢存储和溢出材料之类的应用很重要。在成对的电子受体和施主彼此稳定的半导体上，氢的扩散取决于吸附的碎片数。使用密度泛函理论，我们研究了预吸附氢对活化能的影响以及氢在MgO（100）上扩散的反应路径：不成对氢的存在会以较低的活化能在O位置上方的表面上扩散。与氢扩散时使表面变形的成对氢的情况相比。这种效应对于在镁位置上的扩散是缺失的。