Adsorption and Dissociation of O 2 on Pt−Co and Pt−Fe Alloys

Self-consistent periodic density functional theory calculations (GGA-PW91) have been performed to study the adsorption of O and O(2) and the dissociation of O(2) on the (111) facets of ordered Pt(3)Co and Pt(3)Fe alloys and on monolayer Pt skins covering these two alloys. Results are compared with those obtained on two Pt(111) surfaces, one at the equilibrium lattice constant and the other laterally compressed by 2% to match the strain in the Pt alloys. The absolute magnitudes of the binding energies of O and O(2) follow the same order in the two alloy systems: Pt skin