Adsorbtion and Diffusion of a Hydrogen Atom on Pdn（100）×（111）Step Surfaces

The adsorption and diffusion of a hydrogen atom on Pdn（100）×（111）-［011］Step Surfaces was studied using the pair-potential method. The data of the adsorption sites,adsorption geometry,binding energy and eigenvibration energy were obtained for a hydrogen atom on the step surface.Calculated results showed that the theoretically determined adsorptionsites of a hydrogen is more consistent with adsorpt ion at four-fold terrace sites and stepsurface than with adsorption at three-fold step sites.They are well agreement with the experimental results. The theoretical analysis also showed that the step of surface affected diffusion of a hydrogen atom on the surface.