Effects of Interstitial Nitrogen Atoms on Atomic Oxygen Adsorption on Fe (001) Surface from Ab Initio Calculations

The effects of interstitial nitrogen atoms on the adsorption of atomic oxygen on fcc Fe (001) surface have been studied using ab initio density functional theory calculations to understand the initial stage of oxidation on nitrogenous austenitic stainless steel. It has been found out that the N atoms can improve the adsorption ability of the O atom at the hollow site on the surface, and thus promote the rapid passivation of nitrogenous austenitic stainless steel. This improvement is possibly because the Coulombic interactions between the O atom and the neighboring Fe and Cr atoms are enhanced due to the electron transfer from the Fe and Cr atoms to the N atoms.