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(0 0 0 1) surface: a scanned-energy mode photoelectron diffraction study. Surface Science, Vol.602 (No.6). pp. 1267-1279. ISSN 0039-6028

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Abstract

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.

Item Type:	Journal Article
Subjects:	Q Science > QC Physics
Divisions:	Faculty of Science > Physics
Library of Congress Subject Headings (LCSH):	Photoelectron spectroscopy -- Research, Cluster theory (Nuclear physics), Density functionals -- Research, Vanadium oxide -- Research, Surfaces (Physics) -- Analysis
Journal or Publication Title:	Surface Science
Publisher:	Elsevier BV
ISSN:	0039-6028
Date:	15 March 2008
Volume:	Vol.602
Number:	No.6
Page Range:	pp. 1267-1279
Identification Number:	10.1016/j.susc.2008.01.033
Status:	Peer Reviewed
Access rights to Published version:	Open Access
Funder:	Engineering and Physical Sciences Research Council (EPSRC), Deutsche Forschungsgemeinschaft (DFG), Alexander von Humboldt-Stiftung (AvHS)
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URI:	http://wrap.warwick.ac.uk/id/eprint/2979

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