Molecular dynamics simulation of O2 adsorption on Ag(110) from first principles electronic structure calculations

Abstract

We perform a detailed study of the static and dynamical properties of molecular oxygen adsorption on Ag(110) based on semi-local density functional theory (DFT) calculations and compare the results to experimental studies. For the classical dynamics calculations we use two complementary approaches, ab initio molecular dynamics and dynamics on a precalculated potential energy surface. In contrast to the molecular beam experiments, at low beam incidence energies we obtain high molecular adsorption probabilities that are related to the physisorption-like adsorption wells at the bridge sites of Ag(110). Semi-local DFT seems to overbind O₂ in these wells. Based on our dynamics calculations we propose a model for adsorption in the chemisorption wells via initial adsorption in the bridge wells. In this model the measured low adsorption probabilities at low incidence energies are explained by the existence of energy barriers between the physisorption-like and chemisorption wells.