Ab-initio calculations of the direct and hydrogen-assisted dissociation of CO on Fe(3 1 0)

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

    Onderzoeksoutput: Bijdrage aan tijdschriftTijdschriftartikelAcademicpeer review

    16 Citaten (Scopus)

    Samenvatting

    Via the formation process of the adsorbed intermediates formyl (HCO) and hydroxy-carbene (COH), the thermodynamics of the hydrogen-assisted CO dissociation on Fe(3 1 0) is investigated by means of first-principles total-energy calculations. A comparison with direct CO dissociation in the presence of coadsorbed atomic hydrogen leads to the conclusion that the direct process is the only thermodynamically viable route for CO dissociation on Fe(3 1 0), with strongly endothermic formation energies for both intermediates, HCO and COH.
    Originele taal-2Engels
    Pagina's (van-tot)54-57
    Aantal pagina's4
    TijdschriftChemical Physics Letters
    Volume534
    DOI's
    StatusGepubliceerd - 2012

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