Abstract
The reaction energetics and reaction mechanisms of the oxygen reduction reaction (ORR) on the PdCu(110) and PdCuNi(110) alloy catalysts were investigated by first-principle density functional theory (DFT) calculations. The results indicated that the adsorptions of the intermediates on PdCuNi(110) are relatively moderate than those for PdCu(110), and we confirmed that the elementary reaction on PdCuNi(110) has a lower activation barrier than that on PdCu(110), leading to an enhancement of the ORR catalytic activity of PdCuNi(110). Furthermore, we determined the ORR proceeds through the peroxyl dissociation pathway, and the rate-determining step is the OH hydrogenation reaction on the PdCu(110) and PdCuNi(110) surfaces.
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