A theoretical method for finding active alloy electrocatalysts is proposed, and the method is applied to the electrochemical half-cell reaction of reducing oxygen to water, which is vital for improving the efficiency of, for example, hydrogen fuel cells. Our method predicts adsorption energies between reaction intermediates and the alloy surface to discover which sites on the surface are the most active. Starting from the multicomponent alloy IrPdPtRhRu, the alloy composition with best predicted catalytic activity is found.
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