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.

Details

Title
Mars-van Krevelen-like Mechanism of CO Hydrogenation on an Iron Carbide Surface
Author
Gracia, Jose M 1 ; Prinsloo, Frans F 2 ; Niemantsverdriet, J W 1 

 Schuit Institute of Catalysis, Eindhoven University of Technology, Eindhoven, The Netherlands 
 Sasol Technology R&D (Pty) Limited, Sasolburg, South Africa 
Pages
257-261
Publication year
2009
Publication date
Dec 2009
Publisher
Springer Nature B.V.
ISSN
1011372X
e-ISSN
1572879X
Source type
Scholarly Journal
Language of publication
English
ProQuest document ID
2258950121
Copyright
Catalysis Letters is a copyright of Springer, (2009). All Rights Reserved., © 2009. This work is published under https://creativecommons.org/licenses/by-nc/2.0 (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.