材料期刊网

To understand pitting corrosion in stainless steel is very important, and a recent work showed that the MnS dissolution catalyzed by MnCr(2)O(4){111} is a starting point of pit g. This demonstrates the need to understand the oxygen reduction reaction (ORR) on MnCr(2)O(4){111}, which is the other half-reaction to complete pitting corrosion. In this study, the adsorption behaviors of all oxygen-containing species on MnCr(2)O(4){111}, which has several possible terminations, are explored via density functional theory calculations. It is found that O(2) adsorbs on MnCr(2)O(4){111) surfaces very strongly. Many possible reactions are investigated and the favored reaction mechanism of ORR is determined. The interactions between O(2) and H(2)O on the two metal-terminated MriCr(2)O(4){111} are found to be different according to the atomic configurations of the two surfaces. All the calculated results suggest that ORR can readily occur on the MnCr(2)O(4){111} surfaces.