A quantitative determination of reaction mechanisms from density functional theory calculations: Fischer-Tropsch synthesis on flat and stepped cobalt surfaces
Data(s) |
10/03/2008
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Resumo |
We systematically investigated the mechanism of the C-1 + C-1 coupling reactions using density functional theory. The activation energies of C-1 + C-1 coupling and carbon hydrogenation reactions on both flat and stepped surfaces were calculated and analyzed. Moreover, the coverages of adsorbed C-1 species were estimated, and the reaction rates of all possible C-1 + C-1 coupling pathways were quantitatively evaluated. The results suggest that the reactions of CH2 + CH2 and CH3 + C at steps are most likely to be the key C-1 + C-1 coupling steps in FT synthesis on Co catalysts. The reactions of C-2 + C-1 and C-3 + C-1 coupling also were studied; the results demonstrate that in addition to the pathways of RCH + CH2 and RCH2 + C, the coupling of RC + C and RC + CH also may contribute to the chain growth after C-1. (C) 2008 Elsevier Inc. All rights reserved. |
Identificador |
http://dx.doi.org/10.1016/j.jcat.2008.01.009 http://www.scopus.com/inward/record.url?scp=39749164466&partnerID=8YFLogxK |
Idioma(s) |
eng |
Direitos |
info:eu-repo/semantics/restrictedAccess |
Fonte |
Cheng , J , Gong , X Q , Hu , P , Lok , C M , Ellis , P & French , S 2008 , ' A quantitative determination of reaction mechanisms from density functional theory calculations: Fischer-Tropsch synthesis on flat and stepped cobalt surfaces ' Journal of Catalysis , vol 254 , no. 2 , pp. 285-295 . DOI: 10.1016/j.jcat.2008.01.009 |
Palavras-Chave | #/dk/atira/pure/subjectarea/asjc/1500/1503 #Catalysis #/dk/atira/pure/subjectarea/asjc/1500/1508 #Process Chemistry and Technology |
Tipo |
article |