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Mechanism of CO methanation on the Ni4/γ-Al2O3 and Ni3Fe/γ-Al2O3 catalysts: A density functional theory study

Wang, Yanxin ; Su, Yan ; Zhu, Mingyuan ; Kang, Lihua

International Journal of Hydrogen Energy, 03 August 2015, Vol.40(29), pp.8864-8876 [Periódico revisado por pares]

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  • Título:
    Mechanism of CO methanation on the Ni4/γ-Al2O3 and Ni3Fe/γ-Al2O3 catalysts: A density functional theory study
  • Autor: Wang, Yanxin ; Su, Yan ; Zhu, Mingyuan ; Kang, Lihua
  • Assuntos: CO Methanation ; Density Functional Theory ; Ni4/Γ-Al2o3 ; Ni3fe/Γ-Al2o3 ; Hydrogen–Assisted CO Dissociation ; Reaction Mechanism ; Engineering
  • É parte de: International Journal of Hydrogen Energy, 03 August 2015, Vol.40(29), pp.8864-8876
  • Descrição: The mechanism of CO methanation reaction over Ni /γ-Al O and Ni Fe/γ-Al O catalysts is systematically investigated by means of density functional theory (DFT) method together with periodic slab models. Our results show that direct CO dissociation is not energetically favorable, while hydrogen–assisted CO dissociation is identified as the dominating CO methanation pathway on these two catalysts. For the Ni /γ-Al O catalyst, the highest barrier for the conversion of CO to CH is 2.54 eV. Another product CH OH greatly reduces the productivity and selectivity of CH . For the Ni Fe/γ-Al O catalyst, the highest barrier for the conversion of CO to CH is 2.14 eV, which is lower than that on Ni /γ-Al O By comparing the reaction mechanism on these two catalysts at the molecular level, we confirm the previous experimental conclusion that the productivity and selectivity of CH can be improved by introducing the Fe promoter on Ni catalysts.
  • Idioma: Inglês

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