Abstract
Two reaction pathways for hydrocarbon chain-growth mechanisms over Ru(0001) in Fischer-Tropsch synthesis have been analyzed using periodic ab initio calculations for 25% coverage. Adsorption energies for the intermediates for the first two catalytic cycles for each mechanism as well as the transition states are reported. Both mechanisms are carbene-type mechanisms. Adsorbed CH species are used as the building unit, rather than adsorbed CH2 intermediates. The resulting intermediate hydrocarbon chains at the surface are alkyl- and alkylidenelike, respectively.
Original language | English (US) |
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Pages (from-to) | 136-144 |
Number of pages | 9 |
Journal | Journal of Catalysis |
Volume | 212 |
Issue number | 2 |
DOIs | |
State | Published - 2002 |
Bibliographical note
Funding Information:This work is part of the research program of the “Stichting voor Fundamenteel Onderzoek der Materie (FOM),” which is financially supported by the “Nederlandse organisatie voor Wetenschappelijke Onderzoek (NWO).” This work has been accomplished under the auspices of NIOK, the Netherlands Institute for Catalysis Research, Lab Report TUE-2001-5-6. The calculation have been partially performed with NCF support (SC521, MP43a, MP43b).
Keywords
- Fischer-Tropsch mechanism
- Molecular modeling, DFT
- Ru(0001) surface
- Transition states