Direct versus hydrogen-assisted CO dissociation on the Fe (100) surface: a DFT study

M. Elahifard, M. Pérez-Jigato, J.W. Niemantsverdriet

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    47 Citations (Scopus)

    Abstract

    Keywords: CO dissociation; density functional calculations; Fischer–Tropsch mechanism; iron; surface chemistry 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.
    Original languageEnglish
    Pages (from-to)89-91
    Number of pages3
    JournalChemPhysChem
    Volume13
    Issue number1
    DOIs
    Publication statusPublished - 2012

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