Publication Details (including relevant citation information):
JOURNAL OF PHYSICAL CHEMISTRY C
Published: DEC 27 2007
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