Adsorption and dissociation of H2S on Fe(110) surface: A comprehensive ab initio study

Abstract

In this paper, ab initio molecular dynamics is used to study the adsorption and dissociation of H₂S on Fe (110) surface and the diffusion process after dissociation, and also explore the influence of aqueous solution, temperature and defects on this process. The research results suggest that H₂S can be stably adsorbed at the bridge and hollow site, in which the bridge site is the most stable site. The dissociation of H₂S on the surface occurs easily since the first-order dissociation and the second-order dissociation can happen quickly in a very short time. The whole process is clearly shown, that is, dissociation occurs at the bridge site but the dissociated S is adsorbed at the hollow site and the H atoms diffuse on the surface. Aqueous solution, defects and temperature all affect the rate of dissociation, but do not affect the result of complete dissociation of H₂S.