Mechanisms for chain growth in Fischer-Tropsch synthesis over Ru(0001)

I. M. Ciobîcǎ, G. J. Kramer, Q. Ge, M. Neurock, R. A. Van Santen

Research output: Contribution to journalArticlepeer-review

123 Scopus citations

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 languageEnglish (US)
Pages (from-to)136-144
Number of pages9
JournalJournal of Catalysis
Volume212
Issue number2
DOIs
StatePublished - 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

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