In-situ surface oxidation study of a planar Co/Si02/Si(100) model catalyst with nanosized cobalt crystallites under model Fischer-Tropsch synthesis conditions

A.M. Saib, A. Borgna, J. Loosdrecht, van de, P.J. Berge, van, J.W. Niemantsverdriet

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    Abstract

    Density functional theory (DFT) calculations have been performed to determine the interaction energy between a CO probe molecule and all atoms from the first three rows of the periodic table coadsorbed on Rh(100), Pd(100) and Ir(100) metal surfaces. Varying the coverage of CO or the coadsorbed atom proved to have a profound effect on the strength of the interaction energy. The general trend, however, is the same in all cases: the interaction energy becomes more repulsive when moving towards the right along a row of elements, and reaches a maximum somewhere in the middle of a row of elements. The absolute value of the interaction energy between an atom-CO pair ranges from about -0.40 eV (39 kJ mol-1) attraction to +0.70 eV (68 kJ mol-1) repulsion, depending on the coadsorbate, the metal and the coverage. The general trend in interaction energies seems to be a common characteristic for several transition metals.
    Original languageEnglish
    Pages (from-to)8657-8664
    JournalJournal of Physical Chemistry B
    Volume110
    Issue number17
    DOIs
    Publication statusPublished - 2006

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