Methanation of CO over Ni catalyst: A theoretical study
William A. Goddard III, Stephen P. Walch, Anthony K. Rappé, Thomas H. Upton, Carl F. Melius
1977Journal of Vacuum Science and Technology, 14(1), 416-41869cited
Abstract
Theoretical methods (generalized valence‐bond calculations) were used to examine the bond energies and geometries of numerous species chemisorbed onto Ni clusters representing Ni surface. These results were used to obtain thermochemical information and to examine various mechanisms for the methanation of CO over Ni: CO+3H^(→)_(2(Ni)) CH_4+H_2O. It is found that chemisorbed formyl radicals (Ni–CHO) lead to a favorably appearing chain reaction that is consistent with current experimental results. In addition, we find a chemisorbed C_2 species that may be the catalytically active C_(ad) formed from dissociation of CO.
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Cite this publication
III, W. A. G., Walch, S. P., Rappé, A. K., Upton, T. H., & Melius, C. F. (1977). Methanation of CO over Ni catalyst: A theoretical study. *Journal of Vacuum Science and Technology*, *14*(1), 416-418. https://doi.org/10.1116/1.569246