Oxygen adsorption and surface segregation in (2 1 1) surfaces of Pt(shell)/M(core) and Pt3M (M = Co, Ir) alloys

Density functional theory is used to study oxygen adsorption and its effect on surface segregation in (2 1 1) surfaces of Pt(shell)/M(core) and Pt3M (M = Co, Ir) alloys. It is found that the most energetically favorable oxygen adsorption site is the bridge site over and parallel to the (1 0 0) step. Surface segregation phenomena is observed in Pt3Co, Pt3Ir and Pt/Co(core) systems. The Pt/Ir(core) structure was the only one, among the studied systems, that showed antisegregation behavior even in presence of oxygen adsorbed.