Mechanisms for Chain Growth in Fischer–Tropsch Synthesis over Ru(0001)

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 transitio...

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Veröffentlicht in:Journal of catalysis 2002-12, Vol.212 (2), p.136-144
Hauptverfasser: Ciobı̂că, I.M., Kramer, G.J., Ge, Q., Neurock, M., van Santen, R.A.
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Sprache:eng
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Zusammenfassung: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 CH 2 intermediates. The resulting intermediate hydrocarbon chains at the surface are alkyl- and alkylidenelike, respectively.
ISSN:0021-9517
1090-2694
DOI:10.1006/jcat.2002.3742