High Catalytic Activity of Au Clusters Supported on ZnO Nanosheets

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• 作者：Na Guo ; Ruifeng Lu ; Shuanglong Liu ; Ghim Wei Ho ; Chun Zhang
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：September 11, 2014
• 年：2014
• 卷：118
• 期：36
• 页码：21038-21041
• 全文大小：254K
• ISSN：1932-7455

文摘

Catalytic activity of metal clusters supported on a two-dimensional (2d) nanosheet has attracted great interest recently. In this paper, via first-principles calculations, we investigate for the first time Au catalysis on recently proposed 2d one-atom-thick ZnO nanosheets. An Au₈ cluster adsorbed on a 2d ZnO sheet (Au₈/ZnO) is chosen as a model catalyst, and the CO oxidation is used as the probe reaction for the catalytic activity. When adsorbed on 2d one-atom-thick ZnO, the Au₈ cluster is found to adopt a planar structure and exhibit high catalytic activities for the CO oxidation with a low reaction barrier around 0.3 eV. The catalyzed CO oxidation highly prefers the Eley鈥揜ideal (ER) mechanism, and the coadsorption of CO and O₂ on the Au₈ cluster plays an essential role in the ER type of reaction in which an additional CO approaches O₂ in a vacuum. The high catalytic activity (low reaction barrier) is due to the charge transfer from Au₈/ZnO to the antibonding 2蟺* orbital of the O₂ molecule that is facilitated by the coadsorption of a CO molecule. These findings provide new opportunities for the future development of ZnO-based catalysts.