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

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

doi:10.1007/s10562-009-0179-5

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 language	English
Pages (from-to)	257-261
Journal	Catalysis Letters
Volume	133
Issue number	3-4
DOIs	https://doi.org/10.1007/s10562-009-0179-5
Publication status	Published - 2009

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title = "Mars-van Krevelen-like Mechanism of CO Hydrogenation on an Iron Carbide Surface",

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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AU - Prinsloo, F.F.

AU - Niemantsverdriet, J.W.

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AB - 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.

U2 - 10.1007/s10562-009-0179-5

DO - 10.1007/s10562-009-0179-5

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JO - Catalysis Letters

JF - Catalysis Letters

IS - 3-4

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

Abstract

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