First-Principles Study Of Binary And Ternary Alloys Based On Pdcu As Oxygen Reduction Catalysts

The reaction energetics and reaction mechanisms of the oxygen reduction reaction (ORR) on the PdCu(1 1 0) and PdCuNi(1 1 0) alloy catalysts were investigated by first-principle density functional theory (DFT) calculations. The results indicated that the adsorptions of the intermediates on PdCuNi(1 1 0) are relatively moderate than those for PdCu(1 1 0), and we confirmed that the elementary reaction on PdCuNi(1 1 0) has a lower activation barrier than that on PdCu(1 1 0), leading to an enhancement of the ORR catalytic activity of PdCuNi(1 1 0). Furthermore, we determined the ORR proceeds through the peroxyl dissociation pathway, and the rate-determining step is the OH hydrogenation reaction on the PdCu(1 1 0) and PdCuNi(1 1 0) surfaces.