The influence of promoters and poisons on Carbon monoxide adsorption on Rh(100) : a DFT study

D.L.S. Nieskens, D. Curulla Ferre, J.W. Niemantsverdriet

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    Abstract

    Density functional theory calculations were performed to determine the pairwise lateral interaction energies between carbon monoxide and coadsorbed elements from the first three rows of the periodic table on a Rh(100) surface. The atoms were placed in a c(2×2) arrangement of fourfold hollow sites and the carbon monoxide probe molecule in a p(2×2) arrangement, so that each CO molecule had four atoms as nearest neighbours. The alkali atoms show an attractive interaction with CO while the other atoms show a repulsive interaction. For second-row elements the maximum repulsion is at nitrogen and for third-row elements at sulphur. Attempts to correlate the interaction energies with properties of the system, such as electronegativity, distances, or change in work function, failed, which implies that each combination of adsorbates needs to be calculated separately.
    Original languageEnglish
    Pages (from-to)1293-1298
    JournalChemPhysChem
    Volume6
    Issue number7
    DOIs
    Publication statusPublished - 2005

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