Role of energy loss channels in the reactive and non-reactive dynamics of molecules and atoms on metal surfaces

Abstract

We investigate the role played by electron-hole pair and phonon excitations in the interaction of reactive gas molecules and atoms with metal surfaces. We present a theoretical framework that allows us to evaluate within a full-dimensional dynamics the combined contribution of both excitation mechanisms while the gas particle-surface interaction is described by an ab initio potential energy surface. Examples of the application of the model to the study of different systems such as N2/W(110), N2/Fe(110), N2/Ag(111) and N/Ag(111) will be presented.