A comprehensive DFT study of CO2 methanation on the Ru-doped Ni(111) surface
2022
Liang, Xiaotao | Kang, Liming | Ke, Qiang | Zhao, Xiuyun | Chen, Xin
Ru−Ni bimetallic catalysts show excellent performance for CO₂ methanation, but the underlying mechanism remains unclear. In this study, the mechanism of CH₄ synthesis on Ru-doped Ni(111) is investigated with the density functional theory methods. Through the discussion of the adsorption of all possible species, the relatively weak O* adsorption indicates that the introduction of Ru into the Ni catalyst can effectively protect the Ni active sites from being oxidized. Meanwhile, the partial density of states analyses reveals that CO₂* is well activated on the catalyst. In addition, the optimal route for CO₂ hydrogenation into CH₄ is obtained, with an activation barrier of 1.13 eV for the rate-determining step. It shows that Ru-doped Ni(111) possesses superior catalytic activity for CO₂ hydrogenation to CH₄. Additionally, the activation barriers of all the surface C* formation reactions significantly increase, manifesting that the resistance to carbon deposition of Ru-doped Ni(111) is improved.
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