Title of article :
The local structure of OH species on the V2O3(0 0 0 1) surface: A scanned-energy mode photoelectron diffraction study
Author/Authors :
Krِger، نويسنده , , E.A. and Sayago، نويسنده , , D.I. and Allegretti، نويسنده , , Thomas F. and Knight، نويسنده , , M.J. and Polcik، نويسنده , , M. and Unterberger، نويسنده , , W. and Lerotholi، نويسنده , , T.J. and Hogan، نويسنده , , K.A. and Lamont، نويسنده , , C.L.A. and Cavalleri، نويسنده , , M. Meyer-Hermann، نويسنده , , K. and Woodruff، نويسنده , , D.P.، نويسنده ,
Issue Information :
هفته نامه با شماره پیاپی سال 2008
Pages :
13
From page :
1267
To page :
1279
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.
Keywords :
Ab initio DFT , Photoelectron diffraction , Cluster approximation , surface structure , Vanadium oxide , water , Hydrogen
Journal title :
Surface Science
Serial Year :
2008
Journal title :
Surface Science
Record number :
1703026
Link To Document :
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