Grant Johnson - Experimental and theoretical study of the structure and reactivity of Fe1-2O <= 6- clusters with CO

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      Publication Details (including relevant citation   information):

    JOURNAL OF PHYSICAL CHEMISTRY A

      Volume:   111

        Issue: 20

        Pages: 4158-4166

    DOI:10.1021/jp070182k

    Published: MAY 24 2007

      Abstract:

        Synergistic studies employing experiments in the gas phase and   theoretical first principles calculations have been carried out   to investigate the structure, stability, and reactivity toward CO   of iron oxide cluster anions, FexOy- (x = 1-2, y <= 6).   Collision-induced dissociation studies of iron oxide species,   employing xenon collision gas, show that FeO3- and FeO2- are the   stable building blocks of the larger iron oxide clusters.   Theoretical calculations show that the fragmentation patterns   leading to the production of O or FeOn fragments are governed   both by the energetics of the overall process as well as the   number of intermediate states and the changes in spin   multiplicity. Mass-selected experiments identified oxygen atom   transfer to CO as the dominant reaction pathway for most anionic   iron oxide clusters. A theoretical analysis of the molecular   level pathways has been carried out to highlight the role of   energetics as well as the spin states of the intermediates on the   oxidation reaction.

      Address (URL): http://pubs.acs.org/doi/full/10.1021/jp070182k