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

Shih Feng Peng, Jia-Jen Ho*


研究成果: 雜誌貢獻期刊論文同行評審

13 引文 斯高帕斯(Scopus)


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 TiO 2 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).

頁(從 - 到)20393-20400
期刊Physical Chemistry Chemical Physics
出版狀態已發佈 - 2011 十二月 7

ASJC Scopus subject areas

  • 物理與天文學 (全部)
  • 物理與理論化學


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