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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.
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1 Schuit Institute of Catalysis, Eindhoven University of Technology, Eindhoven, The Netherlands
2 Sasol Technology R&D (Pty) Limited, Sasolburg, South Africa