Work function change induced by surface modification and its effects upon methanol adsorption on Ag(1 1 0) surface: a density-functional theory approach

The effects of two kinds of surface modifications (chemisorption and electrochemical modification) on the adsorption of methanol and atomic oxygen on Ag(1 1 0) surface have been investigated using B3-LYP method with cluster models. The promotion effect of halogen atoms was found to be mainly electrochemical. Both modifications, either by chemisorption of halogen atoms or by the presence of −q/+q point charges, increase the work function of the Ag(1 1 0) surface. Strong correlation between the adsorption energy of methanol, as well as atomic oxygen and the work function change induced by the two kinds of modifications has been found.