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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. http://resolver.caltech.edu/CaltechAUTHORS:20120802-091645689

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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.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1116/1.569246DOIUNSPECIFIED
http://avspublications.org/jvst/resource/1/jvstal/v14/i1/p416_s1PublisherUNSPECIFIED
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.
Funders:
Funding AgencyGrant Number
NSFDMR74-04965
Energy Research and Development Administration (ERDA)UNSPECIFIED
Subject Keywords:nickel; carbon monoxide; chemisorption; catalysis; valence
Other Numbering System:
Other Numbering System NameOther Numbering System ID
Caltech Arthur Amos Noyes Laboratory of Chemical Physics5472
Classification Code:PACS: 68.43.-h
Record Number:CaltechAUTHORS:20120802-091645689
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20120802-091645689
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
Collection:CaltechAUTHORS
Deposited By: Aucoeur Ngo
Deposited On:02 Aug 2012 16:28
Last Modified:26 Dec 2012 15:48

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