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

Onderzoeksoutput: Bijdrage aan tijdschrift › Tijdschriftartikel › Academic › peer review

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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 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.

Originele taal-2	Engels
Pagina's (van-tot)	257-261
Tijdschrift	Catalysis Letters
Volume	133
Nummer van het tijdschrift	3-4
DOI's	https://doi.org/10.1007/s10562-009-0179-5
Status	Gepubliceerd - 2009

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10.1007/s10562-009-0179-5

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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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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.

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

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