Abstract
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 language | English |
|---|---|
| Pages (from-to) | 6082-6086 |
| Number of pages | 5 |
| Journal | The Journal of Physical Chemistry C |
| Volume | 112 |
| Issue number | 15 |
| Early online date | 20 Mar 2008 |
| DOIs | |
| Publication status | Published - 17 Apr 2008 |
Keywords
- density-functional theory
- rate coefficients
- catalysts
- initiation
- RU(0001)
- hydrocarbons
- propagation
- CO(0001)
- insight
- step