Some understanding of Fischer-Tropsch synthesis from density functional theory calculations

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

82 Citations (Scopus)


The combination of density functional theory (DFT) calculations and kinetic analyses is a very useful approach to study surface reactions in heterogeneous catalysis. The present paper reviews some recent work applying this approach to Fischer-Tropsch (FT) synthesis. Emphasis is placed on the following fundamental issues in FT synthesis: (i) reactive sites for both hydrogenation and C-C coupling reactions; (ii) reaction mechanisms including carbene mechanism, CO-insertion mechanism and hydroxyl-carbene mechanism; (iii) selectivity with a focus on CH(4) selectivity, alpha-olefin selectivity and chain growth probability; and (iv) activity.

Original languageEnglish
Pages (from-to)326-337
Number of pages12
JournalTopics in Catalysis
Issue number5-6
Early online date9 Feb 2010
Publication statusPublished - May 2010


  • Fischer-Tropsch
  • DFT
  • mechanism
  • C-C coupling
  • selectivity
  • volcano curve
  • Chain growth probability
  • methane
  • olefin
  • Evans-Polanyi relation
  • transition-metal surfaces
  • CO dissociation
  • chain growth
  • heterogeneous catalysis
  • methanol decomposition
  • product distributions
  • rate coefficients
  • synthesis gas


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