Direct versus Hydrogen-Assisted CO Dissociation on the Fe (100) Surface: a DFT Study

CO dissociation: Three most probable pathways to CO dissociation on the Fe (100) surface exist (see picture): a) direct, CO→C+O (—) and H‐assisted b) H+CO↔HCO→CH + O (—) or c) CO+H↔COH→C+OH (—). Under high hydrogen pressure conditions and highly occupied surfaces the formation of HCO and subsequent...

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Bibliographic Details
Published in:Chemphyschem 2012-01, Vol.13 (1), p.89-91
Main Authors: Elahifard, Mohammad Reza, Jigato, Manuel Pérez, Niemantsverdriet, J. W. (Hans)
Format: Article
Language:English
Subjects:
Carbon Monoxide - chemistry
Catalysis
Chemistry
CO dissociation
density functional calculations
Exact sciences and technology
Fischer-Tropsch mechanism
General and physical chemistry
Hydrogen - chemistry
iron
Iron - chemistry
Solid-gas interface
surface chemistry
Surface physical chemistry
Surface Properties
Temperature
Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry
Thermodynamics
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Summary:CO dissociation: Three most probable pathways to CO dissociation on the Fe (100) surface exist (see picture): a) direct, CO→C+O (—) and H‐assisted b) H+CO↔HCO→CH + O (—) or c) CO+H↔COH→C+OH (—). Under high hydrogen pressure conditions and highly occupied surfaces the formation of HCO and subsequent dissociation to CH+O may at best compete with direct dissociation.
ISSN:1439-4235
1439-7641
DOI:10.1002/cphc.201100759