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Mechanism of CO Reforming of CH on a Pt/ZrO(101) Surface: A Density Functional Theory Study

Wang, Yanxin ; Gao, Hongwei

The journal of physical chemistry. B, 25 May 2017, Vol.121(20), pp.5238-5246 [Periódico revisado por pares]

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  • Título:
    Mechanism of CO Reforming of CH on a Pt/ZrO(101) Surface: A Density Functional Theory Study
  • Autor: Wang, Yanxin ; Gao, Hongwei
  • É parte de: The journal of physical chemistry. B, 25 May 2017, Vol.121(20), pp.5238-5246
  • Descrição: The reaction mechanism for CO reforming of CH on tetragonal ZrO(101)-supported Pt is investigated using the density functional theory method with the periodic slab model. We search and explore two elementary reaction pathways for CO/CH reforming and finally determine the most energetically favorable route through potential energy surface analysis. The key intermediate and rate-determining step are also identified. Our results indicate that the ZrO support plays an essential role in the activity of the catalyst in the CO/CH reforming reaction and that it provides a unique adsorption site for CO, the key to the formation of carbonate and formate species, which could not be realized on the Pt cluster and some other supports.
  • Idioma: Inglês

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