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

• DOI: 10.1002/cjce.23655
• Publication Date: 2019-10-04T00:39:50Z
• Authors: Min Zhang; Bart Zijlstra; Ivo A. W. Filot; Fang Li; Haiou Wang; Jingde Li; Emiel J. M. Hensen
• Keywords: Water-gas shift reaction

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, most stable intermediates kinetics involved in direct CO 2 activation water formation steps are computed with density functional theory calculations compared two different Ni The results show that , CO, O, H, OH, H O species adsorb stronger on than Ni(111). Compared to Ni(111), overall barriers lower by 23 17 kJ/mol, respectively. These observations indicate RWGS through should be preferred Ni(311).