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

Authors

  • Mohammad Reza Elahifard,

    1. Schuit Institute of Catalysis, Eindhoven University of Technology, 5600 MB Eindhoven (The Netherlands), Fax:(+31) 402473481
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  • Dr. Manuel Pérez Jigato,

    1. Schuit Institute of Catalysis, Eindhoven University of Technology, 5600 MB Eindhoven (The Netherlands), Fax:(+31) 402473481
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  • Prof. Dr. J. W. (Hans) Niemantsverdriet

    Corresponding author
    1. Schuit Institute of Catalysis, Eindhoven University of Technology, 5600 MB Eindhoven (The Netherlands), Fax:(+31) 402473481
    • Schuit Institute of Catalysis, Eindhoven University of Technology, 5600 MB Eindhoven (The Netherlands), Fax:(+31) 402473481
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Abstract

original image

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.

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