Mars-van Krevelen-like Mechanism of CO Hydrogenation on an Iron Carbide Surface

J.M. Gracia Budria, F.F. Prinsloo, J.W. Niemantsverdriet

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    Abstract

    Computational chemistry is used to explore a mechanism for CO hydrogenation to methane on iron carbides. As CO dissociation is endothermic on carbon terminated Fe5C2 (100) cuts, we explore a path starting with the hydrogenation of the surface, which liberates iron 4-fold sites for adsorption and dissociation of CO. The reaction cycle to methane resembles the Mars-van Krevelen mechanism for oxidation reactions.
    Original languageEnglish
    Pages (from-to)257-261
    JournalCatalysis Letters
    Volume133
    Issue number3-4
    DOIs
    Publication statusPublished - 2009

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