Kröger, E. A., Sayago, D. I., Allegretti, F., Knight, M. J., Polcik, M., Unterberger, W., Lerotholi, T.J., Hogan, K.A., Lamont, C.L.A., Cavalleri, M., Hermann, K. and Woodruff, D.P. (2008) The local structure of OH species on the V2O3(0001) surface: A scanned-energy mode photoelectron diffraction study. Surface Science, 602 (6). pp. 1267-1279. ISSN 00396028

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.

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