Goddard, William A., III and Walch, Stephen P. and Rappé, Anthony K. and Upton, Thomas H. and Melius, Carl F. (1977) Methanation of CO over Ni catalyst: A theoretical study. Journal of Vacuum Science and Technology, 14 (1). pp. 416-418. ISSN 0022-5355 http://resolver.caltech.edu/CaltechAUTHORS:20120802-091645689
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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.
|Additional Information:||© 1977 American Vacuum Society. Received 3 December 1976. Supported by a grant (DMR74-04965) from the National Science Foundation. Contribution No. 5472. Supported by a contract from the U.S. Energy Research and Development Administration.|
|Subject Keywords:||nickel; carbon monoxide; chemisorption; catalysis; valence|
|Other Numbering System:|
|Classification Code:||PACS: 68.43.-h|
|Official Citation:||Methanation of CO over Ni catalyst: A theoretical study William A. Goddard III, Stephen P. Walch, Anthony K. Rappe, Thomas H. Upton, and Carl F. Melius, J. Vac. Sci. Technol. 14, 416 (1977), DOI:10.1116/1.569246|
|Usage Policy:||No commercial reproduction, distribution, display or performance rights in this work are provided.|
|Deposited By:||Aucoeur Ngo|
|Deposited On:||02 Aug 2012 16:28|
|Last Modified:||26 Dec 2012 15:48|
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