Abstract
The chain growth probability (alpha value) is one of the most significant parameters in Fischer-Tropsch (FT) synthesis. To gain insight into the chain growth probability, we systematically studied the hydrogenation and C-C coupling reactions with different chain lengths on the stepped Co(0001) surface using density functional theory calculations. Our findings elucidate the relationship between the barriers of these elementary reactions and the chain length. Moreover, we derived a general expression of the chain growth probability and investigated the behavior of the alpha value observed experimentally. The high methane yield results from the lower chain growth rate for C-1 + C-1 coupling compared with the other coupling reactions. After C-1, the deviation of product distribution in FT synthesis from the Anderson-Schulz-Flory distribution is due to the chain length-dependent paraffin/olefin ratio. (C) 2008 Elsevier Inc. All rights reserved.
| Original language | English |
|---|---|
| Pages (from-to) | 221-228 |
| Number of pages | 8 |
| Journal | Journal of Catalysis |
| Volume | 257 |
| Issue number | 1 |
| Early online date | 2 Jun 2008 |
| DOIs | |
| Publication status | Published - 1 Jul 2008 |
Keywords
- Fischer-Tropsch
- DFF
- CO
- chain growth probability
- C-C coupling
- methane
- density-functional theory
- transition-metal surfaces
- catalyzed hydrocarbon synthesis
- alpha-olefin readsorption
- CO oxidation
- product distributions
- rate coefficients
- reaction pathways
- cobalt catalysts
- iron catalysts