Ab-initio calculations of the direct and hydrogen-assisted dissociation of CO on Fe(310)

[Display omitted] ► CO dissociation on elemental iron surfaces. ► H-assistance to CO dissociation thermodynamically unfavourable on Fe(310). ► The more stepped the surface, the less viable H-assisted dissociation. ► The more close-packed the surface, the more stable CH+O (comparable to C+O+H). Via t...

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Bibliographic Details
Published in:Chemical physics letters 2012-05, Vol.534, p.54-57
Main Authors: Elahifard, Mohammad Reza, Pérez Jigato, Manuel, Niemantsverdriet, J.W. (Hans)
Format: Article
Language:English
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Summary:[Display omitted] ► CO dissociation on elemental iron surfaces. ► H-assistance to CO dissociation thermodynamically unfavourable on Fe(310). ► The more stepped the surface, the less viable H-assisted dissociation. ► The more close-packed the surface, the more stable CH+O (comparable to C+O+H). Via the formation process of the adsorbed intermediates formyl (HCO) and hydroxy-carbene (COH), the thermodynamics of the hydrogen-assisted CO dissociation on Fe(310) 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(310), with strongly endothermic formation energies for both intermediates, HCO and COH.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2012.03.031