The influence of pre-adsorbed Pt on hydrogen adsorption on B2 FeTi(111)

Abstract

The hydrogen adsorption properties on a clean and Pt covered Fe-terminated B2-FeTi (111) surface was studied using the density functional theory (DFT). The calculations were employed to trace relevant orbital interactions and to discuss the electronic consequences of incorporating two, three Pt atoms or a Pt monolayer on the top of FeTi surface. We found the optimum geometry for Pt and H atoms location as well as the Pt monolayer. The octahedral site was the most stable adsorption site for an isolated H atom. We also computed the density of states (DOS) and the crystal orbital overlap population in order to study the evolution of the chemical bonding. A possible diffusion path of H atom from the surface to the bulk was also proposed.