Ab initio study of oxygen adsorption on iron surface with Σ3 grain boundary

摘要

Iron is a material of great interest for vast majority ofindustries. High oxidation susceptibility of iron became areason of variety of studies devoted to oxygen adsorption oniron surfaces. Despite extensive experimental and theoreticalstudies, a complicated process of oxidation of iron surfaces isnot well understood yet [1]. In particular, oxygenchemisorption on iron surfaces with grain boundaries ispoorly addressed. In the present work the study of oxygenatom adsorption on iron surfaces have been made by meansof the density functional method.