| Theoretical advances of the structures and catalytic activities of small-sized gold nanoclusters |
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| 作者姓名： | Yadong Li Yi Gao |
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| 作者单位： | Division |
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| 基金项目： | This work was supported by the Startup Funding from the Shanghai Institute of Applied Physics, Chinese Academy of Sciences （Y290011011）, the National Natural Science Foundation of China （21273268）, the ＂Pujiang Rencai Project＂ from Science and Technology Commission of Shanghai Municipality （ 13PJ 1410400）, and the ＂Hundred People Project＂ from the Chinese Academy of Sciences. |
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| 摘 要： | 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.
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| 关 键 词： | Pure gold cluster Structure evolution Catalytic activity CO oxidation Water promotion |
Theoretical advances of the structures and catalytic activities of small-sized gold nanoclusters |
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| Yadong Li,Yi Gao.Theoretical advances of the structures and catalytic activities of small-sized gold nanoclusters[J].Chinese Science Bulletin,2014,59(3):239-246. |
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| Authors: | Yadong Li Yi Gao |
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| Institution: | 1. Division of Interfacial Water and Key Laboratory of Interfacial Physics and Technology, Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai, 201800, China
2. University of Chinese Academy of Sciences, Beijing, 100049, China
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| Abstract: | 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 (Au16–Au35) are studied using CO oxidation as a probe. The preadsorption energies of CO and O2 are 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 O2 dissociation to enhance the clusters’ catalytic activities. |
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| Keywords: | Pure gold cluster - Structure evolution Catalytic activity CO oxidation Water promotion |
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