METHANATION OF CO OVER Ni CATALYST: A THEORETICAL STUDY.

William A. Goddard; Stephen P. Walch; Anthony K. Rappe; Thomas H. Upton; Carl F. Melius

METHANATION OF CO OVER Ni CATALYST: A THEORETICAL STUDY.

William A. Goddard
, Stephen P. Walch
, Anthony K. Rappe
, Thomas H. Upton
, Carl F. Melius

Research output: Contribution to conference › Paper › peer-review

Abstract

Theoretical methods (generalized valence-bond calculations) are 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. 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, the authors find a chemisorbed C//2 species that may be the catalytically active C//a//d formed from dissociation of CO.

Original language	English
Pages	416-418
Number of pages	3
Publication status	Published - 1 Jan 1976
Externally published	Yes
Event	Proc of Natl Symp of AVS, 23rd - Chicago, IL, USA Duration: 21 Sept 1976 → 24 Sept 1976

Conference

Conference	Proc of Natl Symp of AVS, 23rd
City	Chicago, IL, USA
Period	21/09/76 → 24/09/76

Cite this

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title = "METHANATION OF CO OVER Ni CATALYST: A THEORETICAL STUDY.",

abstract = "Theoretical methods (generalized valence-bond calculations) are 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. 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, the authors find a chemisorbed C//2 species that may be the catalytically active C//a//d formed from dissociation of CO.",

author = "Goddard, \{William A.\} and Walch, \{Stephen P.\} and Rappe, \{Anthony K.\} and Upton, \{Thomas H.\} and Melius, \{Carl F.\}",

year = "1976",

month = jan,

day = "1",

language = "English",

pages = "416--418",

note = "Proc of Natl Symp of AVS, 23rd ; Conference date: 21-09-1976 Through 24-09-1976",

}

TY - CONF

T1 - METHANATION OF CO OVER Ni CATALYST

T2 - Proc of Natl Symp of AVS, 23rd

AU - Goddard, William A.

AU - Walch, Stephen P.

AU - Rappe, Anthony K.

AU - Upton, Thomas H.

AU - Melius, Carl F.

PY - 1976/1/1

Y1 - 1976/1/1

N2 - Theoretical methods (generalized valence-bond calculations) are 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. 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, the authors find a chemisorbed C//2 species that may be the catalytically active C//a//d formed from dissociation of CO.

AB - Theoretical methods (generalized valence-bond calculations) are 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. 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, the authors find a chemisorbed C//2 species that may be the catalytically active C//a//d formed from dissociation of CO.

UR - https://www.scopus.com/pages/publications/0016903651

M3 - Paper

AN - SCOPUS:0016903651

SP - 416

EP - 418

Y2 - 21 September 1976 through 24 September 1976

ER -

METHANATION OF CO OVER Ni CATALYST: A THEORETICAL STUDY.

Abstract

Conference

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