Combining density-functional-theory calculations and atomistic thermodynamics we study hydrogen adsorption on the Zn-terminated polar ZnO(0001) surface. We extend the concept of equilibrium surface phase diagrams to include kinetically stabilized surface reconstructions by constructing metastable phase diagrams and going beyond the thermodynamic limit. Under these conditions we find a monolayer H coverage to be extremely favorable on triangular-shaped reconstructions due to a simultaneous protonation of step-edge oxygen atoms and surface terminating Zn atoms. Experimental situations, which realize hydrogen chemical potentials outside the stability range of the H(2) molecule are discussed.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据