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The local structure of OH species on the V2O3(0 0 0 1) surface: a scanned-energy mode photoelectron diffraction study\ud

By E. A. Kröger, D. I. Sayago, F. Allegretti, M. J. Knight, M. Polcik, W. (Werner) Unterberger, T. J. Lerotholi, K. A. Hogan, C. L. A. Lamont, M. Cavalleri, K. Hermann and D. P. Woodruff


Scanned-energy mode photoelectron diffraction (PhD), using O 1s photoemission, together with multiple-scattering simulations, have been used to investigate the structure of the hydroxyl species, OH, adsorbed on a V2O3(0 0 0 1) surface. Surface OH species were obtained by two alternative methods; reaction with molecular water and exposure to atomic H resulted in closely similar PhD spectra. Both qualitative assessment and the results of multiple-scattering calculations are consistent with a model in which only the O atoms of outermost layer of the oxide surface are hydroxylated. These results specifically exclude significant coverage of OH species atop the outermost V atoms, i.e. in vanadyl O atom sites. Ab initio density-functional theory cluster calculations provide partial rationalisation of this result, which is discussed the context of the general understanding of this system

Topics: QC
Publisher: Elsevier BV
Year: 2008
OAI identifier:

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