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

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, t...

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Publication status:
Published

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Publisher copy:
10.1039/c2cp23394k

Authors


Mirwald, JW More by this author
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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry
Journal:
Physical chemistry chemical physics : PCCP
Volume:
14
Issue:
19
Pages:
7028-7031
Publication date:
2012-04-05
DOI:
EISSN:
1463-9084
ISSN:
1463-9076
URN:
uuid:89298277-ffad-480b-8521-fcff92cfcbd3
Source identifiers:
323016
Local pid:
pubs:323016
Language:
English

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