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Adsorption of AuxCuy (x + y = 1, 2, 3) nanoclusters on the anatase TiO2(101) surface and their catalytic activity: a density functional theory study

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Abstract

Noble metal–TiO2 composites are systems of interest for their potential catalytic applications. Density functional theory calculations were carried out to study the adsorption structures of AuxCuy (x + y = 1, 2, 3) nanoclusters and the growth mechanisms of AuCu bimetallic clusters on the perfect anatase TiO2(101) surface to understand the metal–support interactions, and the resulting catalytic behavior toward water splitting. The results showed that the bimetallic AuCu/TiO2 systems always have a large cluster adsorption energy and binding energy, and there is a strong interaction between the cluster and the support. Meanwhile, the shift of active sites for the growth of the AuCu bimetallic clusters on the anatase TiO2(101) surface is observed. Mulliken charge and overlap population analysis revealed that the bond length of a metal atom at the hollow site and the surface two-coordinated bridge O atom (O2c) and the amount of charge transfer of each adsorbed clusters are proportional to the adsorption energy, and the interaction between AuxCuy clusters and the anatase TiO2(101) surface depends primarily on the metal–O2c bond. In addition, the investigation on the catalytic behavior of AuxCuy/TiO2 toward single water molecule adsorption and decomposition showed that: for AuxCuy (x + y = 1)/TiO2, the loading of a Au or Cu atom can completely change the catalytic process of the clean TiO2(101) surface; for AuxCuy (x + y = 2)/TiO2, the decomposed OH + H group is very unstable and can spontaneously recombine into H2O without any energy barrier; and for AuxCuy (x + y = 3)/TiO2, modification by replacing the Au3 cluster with the bimetallic AuCu cluster can promote the initial decomposition of H2O. This research will be helpful for designing and developing novel AuxCuy/TiO2 composite catalysts.

Graphical abstract: Adsorption of AuxCuy (x + y = 1, 2, 3) nanoclusters on the anatase TiO2(101) surface and their catalytic activity: a density functional theory study

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Publication details

The article was received on 14 Aug 2017, accepted on 18 Oct 2017 and first published on 18 Oct 2017


Article type: Paper
DOI: 10.1039/C7CY01650F
Citation: Catal. Sci. Technol., 2017, Advance Article
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    Adsorption of AuxCuy (x + y = 1, 2, 3) nanoclusters on the anatase TiO2(101) surface and their catalytic activity: a density functional theory study

    Z. Jiang and Z. Zhao, Catal. Sci. Technol., 2017, Advance Article , DOI: 10.1039/C7CY01650F

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