Mars-van Krevelen-like Mechanism of CO Hydrogenation on an Iron Carbide SurfaceReport as inadecuate




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Catalysis Letters

, 133:257

First Online: 15 October 2009Received: 21 August 2009Accepted: 30 September 2009

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.

KeywordsCO hydrogenation Fischer–Tropsch synthesis Iron carbide Fe5C2 DFT Mars-van Krevelen mechanism  Download fulltext PDF



Author: Jose M. Gracia - Frans F. Prinsloo - J. W. Niemantsverdriet

Source: https://link.springer.com/







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