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Gold nanoclusters exhibit extraordinary catalytic activities,but the dominating factor is still unclear due to the complexity of the structures.In this review,we briefly summarized the recent theoretical progress on their structures and catalytic activities.Combining the experimental and theoretical efforts,the structures of small-sized gold clusters have been explored systematically.Based on the determined structures,factors that influence the catalytic capabilities of small-sized gold clusters(Au_(16)-Au_(35))are studied using CO oxidation asa probe.The preadsorption energies of CO and O_2are found strongly correlated with catalytic activities,which could be affected by the clusters’geometries,sizes,and charge distributions.In addition,the presence of water could significantly lower the activation energy barrier of O_2 dissociation to enhance the clusters’catalytic activities.
Gold nanoclusters exhibit extraordinary catalytic activities, but the dominating factor is still unclear due to the complexity of the structures. In this review, we briefly summarized the recent theoretical progress on their structures and catalytic activities. Combining the experimental and theoretical efforts, the structures of small-sized gold clusters have been explored systematically.Based on the determined structures, factors that influence the catalytic capabilities of small-sized gold clusters (Au_ (16) -Au_ (35)) were studied using CO oxidation asa probe. preadsorption energies of CO and O_2are found highly correlated with catalytic activities, which could be affected by the clusters’geometries, sizes, and charge distributions.In addition, the presence of water could significantly lower the activation energy barrier of O_2 dissociation to enhance the clusters’catalytic activities.