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Issue 19, 2012
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Unraveling the Fischer–Tropsch mechanism: a combined DFT and microkinetic investigation of C–C bond formation on Ru

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Abstract

A combined modelling study on the Fischer–Tropsch Mechanism on Ru(0001). The DFT results presented herein approve the idea that the carbide mechanism is not the main reaction path in the synthesis of liquid hydrocarbons on Ru{0001}. The direct reaction of a CH(x)(s) species with a CO(s) species is kinetically and thermochemically preferred over CO dissociation and the hydrogenation of carbon monoxide can be seen as the initiation reaction of the hydrocarbon polymerisation process. Moreover, this study shows that CO dissociation is favoured over desorption on Ru{0001}, while on the analogue Co facet desorption is clearly favoured. This study therefore is an important further confirmation on new thinking in the Fischer–Tropsch synthesis. The fundamental insight gained in these studies will be of paramount importance for engineers optimising the FT process. Optimisation will not only lower the cost of FT fuels but simultaneously lower energy consumption and emissions.

Graphical abstract: Unraveling the Fischer–Tropsch mechanism: a combined DFT and microkinetic investigation of C–C bond formation on Ru

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Article information


Submitted
27 Oct 2011
Accepted
27 Feb 2012
First published
05 Apr 2012

Phys. Chem. Chem. Phys., 2012,14, 7028-7031
Article type
Paper

Unraveling the Fischer–Tropsch mechanism: a combined DFT and microkinetic investigation of C–C bond formation on Ru

J. W. Mirwald and O. R. Inderwildi, Phys. Chem. Chem. Phys., 2012, 14, 7028
DOI: 10.1039/C2CP23394K

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