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 journalArticlepeer-review

102 Citations (Scopus)


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
Issue number15
Early online date20 Mar 2008
Publication statusPublished - 17 Apr 2008


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

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