Hydrogen, oxygen and chlorine adsorption on ag(110) surface: a cluster calculation

Abstract

The adsorption of atoms on Ag(110) surfaces has been widely investigated both theoretically and experimentally. The importance of the (110) face results from the much better catalytic properties of the single crystal Ag(110) compared with polycrystalline samples. The aim of this work is to study the systems Ag(110): H, O, Cl by means of rigorous ab initio quantum-chemical calculations. We have investigated several possible binding sites, geometries, elastic constants, binding energies and charge distributions for H, O and Cl on Ag(110) surfaces simulated by clusters Agn (n = 3,10).