Methanation of CO over Ni catalyst: A theoretical study
Journal Article
·
· J. Vac. Sci. Technol.; (United States)
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/sub 2/ /sup arrow-right//sub() Ni/ CH/sub 4/+H/sub 2/O. 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/sub 2/ species that may be the catalytically active C/sub ad/ formed from dissociation of CO.
- Research Organization:
- Arthur Amos Noyes Laboratory of Chemical Physics, California Institute of Technology, Pasadena, California 91125
- OSTI ID:
- 7326562
- Journal Information:
- J. Vac. Sci. Technol.; (United States), Journal Name: J. Vac. Sci. Technol.; (United States) Vol. 14:1; ISSN JVSTA
- Country of Publication:
- United States
- Language:
- English
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