Methanation of CO over Ni catalyst: A theoretical study
作者： William A. Goddard , Stephen P. Walch , Anthony K. Rappé , Thomas H. Upton , Carl F. Melius
DOI: 10.1116/1.569246
关键词: Physical chemistry 、 Carbon monoxide 、 Nickel 、 Inorganic chemistry 、 Chemisorption 、 Bond energy 、 Chemistry 、 Methanation 、 Dissociation (chemistry) 、 Chemical reaction 、 Catalysis
摘要: Theoretical methods (generalized valence‐bond calculations) were used to examine the bond energies and geometries of numerous species chemisorbed onto Ni clusters representing surface. These results obtain thermochemical information various mechanisms for methanation CO over Ni: CO+3H^(→)_(2(Ni)) CH_4+H_2O. It is found that formyl radicals (Ni–CHO) lead a favorably appearing chain reaction consistent with current experimental results. In addition, we find C_2 may be catalytically active C_(ad) formed from dissociation CO.
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