Hydrogen-assisted CO dissociation on FCC-Co{100} : DFT analysis and microkinetic interpretation

J.A. Berg, van den, I.M. Ciobica, M.A. Petersen, W.J. Rensburg, van

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Abstract

A comparative study of the direct and hydrogen assisted CO dissociation pathways have been performed using DFT on the FCC-Co{l00} surface. An interpretation of the calculated energies is afforded by using the microkinetic approach. These results are analysed in the broader context of the related { 111 } surface to obtain a picture of catalytic behavior on a hypothetical cobalt particle consisting of flat surfaces. This approach clearly shows that the hydrogen assisted CO dissociation mechanism is an important contributor to the CO activation mechanism during the first step of Fischer-Tropsch synthesis.
Original languageEnglish
Title of host publicationEuropaCat IX, Catalysis for a Sustainable World : 30th August - 4th September 2009, Salamanca, Spain : abstracts
PagesP7-2-
Publication statusPublished - 2009
Eventconference; EuropaCat IX : Catalysis for a sustainable world; 2009-08-30; 2009-09-04 -
Duration: 30 Aug 20094 Sep 2009

Conference

Conferenceconference; EuropaCat IX : Catalysis for a sustainable world; 2009-08-30; 2009-09-04
Period30/08/094/09/09
OtherEuropaCat IX : Catalysis for a sustainable world

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