A theoretical study of the reverse water-gas shift reaction on Ni(111) and Ni(311) surfaces

Min Zhang, Bart Zijlstra, Ivo Filot, Fang Li, Haiou Wang, Jingde Li (Corresponding author), Emiel Hensen (Corresponding author)

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Abstract

This paper presents a systematic comparison study of the surface redox reaction mechanism for reverse water-gas shift (RWGS) over Ni(111) and Ni(311) surfaces. Specifically, the most stable surface intermediates and the reaction kinetics involved in the direct CO 2 activation and water formation steps are computed with density functional theory calculations and compared for the two different Ni surfaces. The results show that CO 2, CO, O, H, OH, and H 2O species adsorb stronger on Ni(311) than on Ni(111). Compared to Ni(111), the overall barriers for direct CO 2 activation and water formation on Ni(311) are lower by 23 and 17 kJ/mol, respectively. These observations indicate that the RWGS reaction through the surface redox mechanism should be preferred on Ni(311).

Original languageEnglish
Pages (from-to)740-748
Number of pages9
JournalCanadian Journal of Chemical Engineering
Volume98
Issue number3
DOIs
Publication statusPublished - 1 Mar 2020

Keywords

  • DFT
  • carbon dioxide
  • nickel
  • reverse water-gas shift
  • surface redox

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