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Density functional theory was used to demonstrate how the presence of second metals can modify the adsorption energies of oxygen reduction intermediates on Au (100) surfaces. Taking the importance of the modification of oxygen reduction reaction in fuel cell activity into consideration, the adsorption energy and the stable adsorption sites for the intermediates of this reaction in Au (100) and bimetallic Au/M (100) (M = Pt, Cu, and Fe) systems were closely examined. After optimization of the structures, calculations of the density of states, d-band center, electron charge transfer, and adsorption energies of the intermediates of oxygen reduction reaction were accomplished.

DFT investigations on the interaction of oxygen reduction reaction intermediates with Au (100) and bimetallic Au/M (100) (M = Pt, Cu, and Fe) surfaces