Chain growth mechanism in Fischer-Tropsch synthesis

A DFT study of C-C coupling over Ru, Fe, Rh, and Re surfaces

Jun Cheng*, P. Hu, Peter Ellis, Sam French, Gordon Kelly, C. Martin Lok

*Corresponding author for this work

Research output: Contribution to journalArticle

91 Citations (Scopus)

Abstract

A quantitative approach is used to understand the chain growth mechanism in FT synthesis on the Ru, Fe, Rh, and Re surfaces. The C-C coupling reactions are extensively calculated on the stepped metal surfaces. Combining the coupling barriers and reactant stabilities, we investigate the reaction rates of all possible C, + C-1 coupling pathways on the metal surfaces. It is found that (i) all the transition-state structures are similar on these surfaces, while some coupling barriers are very different; (ii) the dominant chain growth pathways on these surfaces are different: C + CH and CH + CH on Rh and Ru surfaces, C + CH3 on Fe surface, and C + CH on Re surface. The common features of the major coupling reactions together with those on the Co surface are also discussed.

Original languageEnglish
Pages (from-to)6082-6086
Number of pages5
JournalThe Journal of Physical Chemistry C
Volume112
Issue number15
Early online date20 Mar 2008
DOIs
Publication statusPublished - 17 Apr 2008

Keywords

  • density-functional theory
  • rate coefficients
  • catalysts
  • initiation
  • RU(0001)
  • hydrocarbons
  • propagation
  • CO(0001)
  • insight
  • step

Cite this

Chain growth mechanism in Fischer-Tropsch synthesis : A DFT study of C-C coupling over Ru, Fe, Rh, and Re surfaces. / Cheng, Jun; Hu, P.; Ellis, Peter; French, Sam; Kelly, Gordon; Lok, C. Martin.

In: The Journal of Physical Chemistry C, Vol. 112, No. 15, 17.04.2008, p. 6082-6086.

Research output: Contribution to journalArticle

Cheng, Jun ; Hu, P. ; Ellis, Peter ; French, Sam ; Kelly, Gordon ; Lok, C. Martin. / Chain growth mechanism in Fischer-Tropsch synthesis : A DFT study of C-C coupling over Ru, Fe, Rh, and Re surfaces. In: The Journal of Physical Chemistry C. 2008 ; Vol. 112, No. 15. pp. 6082-6086.
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