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

74 Citations (Scopus)

Abstract

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
Volume53
Issue number5-6
DOIs
Publication statusPublished - May 2010

Keywords

  • 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
  • VOLCANO CURVE
  • SYNTHESIS GAS

Cite this