Grant Johnson - Experimental and theoretical study of the structure and reactivity of FemOn+ (m=1, 2; n=1-5) with CO

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      Publication Details (including relevant citation   information):

    JOURNAL OF PHYSICAL CHEMISTRY C

      Volume:   111

        Issue: 51

        Pages: 19086-19097

    DOI:10.1021/jp0736239

    Published: DEC 27 2007

      Abstract:

        Studies involving small iron oxide cationic clusters, FemOn+ (m =   1, 2, n = 1-5), and their reactivity in the presence of CO at   near thermal energies were conducted by employing a guided ion   beam mass spectrometer. Observed reaction channels included CO   oxidation and oxygen replacement by CO which are shown to be   dependent on cluster size and stoichiometry. First principles   electronic structure studies within the density functional theory   framework were carried out to address the structures and   energetics of small cationic clusters and to probe the molecular   level pathways for CO oxidation. The theoretical calculations, in   conjunction with the experimental findings, are used to propose a   coherent picture about the trends in the dissociation energies,   which are largely dependent upon the metal to oxygen ratio, and   the nature of the structure reactivity relationships for the   formation of the reaction products.

      Address (URL): http://pubs.acs.org/doi/full/10.1021/jp0736239