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Issue 45, 2011
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The mechanism of the water-gas shift reaction on Cu/TiO2(110) elucidated from application of density-functional theory

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Abstract

The Cu/TiO2(110) surface displays a great catalytic activity toward the water-gas shift reaction (WGSR), for which Cu is considered to be the most active metal on a TiO2(110)-supported surface. Experiments revealed that Cu nanoparticles bind preferentially to the terrace and steps of the TiO2(110) surface, which would not only affect the growth mode of the surface cluster but also enhance the catalytic activity, unlike Au nanoparticles for which occupancy of surface vacancies is favored, resulting in poorer catalytic performance than Cu. With density-functional theory we calculated some possible potential-energy surfaces for the carboxyl and redox mechanisms of the WGSR at the interface between the Cu cluster and the TiO2 support. Our results show that the redox mechanism would be the dominant path; the resident Cu clusters greatly diminish the barrier for CO oxidation (22.49 and 108.68 kJ mol−1, with and without Cu clusters, respectively). When adsorbed CO is catalytically oxidized by the bridging oxygen of the Cu/TiO2(110) surface to form CO2, the release of CO2 from the surface would result in the formation of an oxygen vacancy on the surface to facilitate the ensuing water splitting (barrier 34.90 vs. 50.49 kJ mol−1, with and without the aid of a surface vacancy).

Graphical abstract: The mechanism of the water-gas shift reaction on Cu/TiO2(110) elucidated from application of density-functional theory

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Publication details

The article was received on 16 Jun 2011, accepted on 14 Sep 2011 and first published on 13 Oct 2011


Article type: Paper
DOI: 10.1039/C1CP21975H
Citation: Phys. Chem. Chem. Phys., 2011,13, 20393-20400
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    The mechanism of the water-gas shift reaction on Cu/TiO2(110) elucidated from application of density-functional theory

    S. Peng and J. Ho, Phys. Chem. Chem. Phys., 2011, 13, 20393
    DOI: 10.1039/C1CP21975H

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