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Density functional theory has been applied to study the geometrical and electronic structures of Pt13−nNin (n = 0–6) clusters, and the catalytic properties for the oxygen reduction reaction (ORR). The calculated results suggest that the doping of Ni atoms improved the stability of the cluster. Correspondingly, Pt10Ni3 and Pt8Ni5 clusters with local maximum Δ2E are relatively stable compared to their...
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