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 language | English |
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Pages (from-to) | 326-337 |
Number of pages | 12 |
Journal | Topics in Catalysis |
Volume | 53 |
Issue number | 5-6 |
Early online date | 9 Feb 2010 |
DOIs | |
Publication status | Published - 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
- synthesis gas