Abstract
Using density functional theory, we have investigated the catalytic activities of small neutral and charged Ni3M (M = Ni, Cr, Mn, Fe, and Co) clusters for the water dissociation. The results reveal that the water prefers to be adsorbed by different charged-state clusters through the O atom and the adsorption energies on bimetallic cationic clusters are generally larger than those on the anionic clusters. It is also found that water dissociation into OH and H is exothermic and requires high reaction barriers on neutral and cationic clusters. In comparison, the process of water dissociation on anionic clusters becomes more facile, showing much lower barriers than on the other two cases. Ni3Fe− exhibits superior catalytic activity for water dissociation among all those investigated clusters. Moreover, the intrinsic mechanisms for these differences of the performance of water dissociation on neutral, cationic, and anionic bimetallic clusters are investigated by molecular orbital and atomic charge analysis.
Published Version
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