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Methanation of CO over Ni catalyst: A theoretical study

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. doi:10.1116/1.569246.

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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.

Item Type:Article
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URLURL TypeDescription
Goddard, William A., III0000-0003-0097-5716
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.
Funding AgencyGrant Number
Energy Research and Development Administration (ERDA)UNSPECIFIED
Subject Keywords:nickel; carbon monoxide; chemisorption; catalysis; valence
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Other Numbering System NameOther Numbering System ID
Caltech Arthur Amos Noyes Laboratory of Chemical Physics5472
Issue or Number:1
Classification Code:PACS: 68.43.-h
Record Number:CaltechAUTHORS:20120802-091645689
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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.
ID Code:32868
Deposited On:02 Aug 2012 16:28
Last Modified:09 Nov 2021 21:30

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