摘要
The 5-parameter Morse potential （5-MP） of the interaction between H atom and Ag surfaces has been constructed. The adsorption and diffusion of H on Ag low-index surfaces are investigated with 5-MP in detail. The characteristics of critical points are obtained. The theoretical results show that H atom can only adsorb at the three-fold site on Ag（111 ）; the quasi-3-fold site and long-bridge site are stable adsorption sites on Ag（110） surface for the H atom, and at low coverage hydrogen predominantly occupies the quasi-3-fold site. This work predicts that the four-fold hollow site is the most stable adsorption state for H atom on Ag（100）. The results of this work are approved by the experimental and theoretical results.
The 5-parameter Morse potential （5-MP） of the interaction between H atom and Ag surfaces has been constructed. The adsorption and diffusion of H on Ag low-index surfaces are investigated with 5-MP in detail. The characteristics of critical points are obtained. The theoretical results show that H atom can only adsorb at the three-fold site on Ag（111 ）; the quasi-3-fold site and long-bridge site are stable adsorption sites on Ag（110） surface for the H atom, and at low coverage hydrogen predominantly occupies the quasi-3-fold site. This work predicts that the four-fold hollow site is the most stable adsorption state for H atom on Ag（100）. The results of this work are approved by the experimental and theoretical results.
基金
The project was supported by NSF of Shandong Province (Y2002B09)
