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Computational chemistry is used to explore a mechanism for CO hydrogenation to methane on iron carbides. As CO dissociation is endothermic on carbon terminated Fe 5 C 2 (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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Gracia et al. (2009) studied this question.
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