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

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.