The local structure of SO2 and SO3 on Ni(111): A scanned-energy mode photoelectron diffraction study

SURFACE SCIENCE

卷:603

Article

Knight, M. J.¹  Allegretti, F.¹  Kroeger, E. A.²  Hogan, K. A.³  Sayago, D. I.²  Lerotholi, T. J.¹  Unterberger, W.²  Woodruff, D. P.¹ 

[1] Univ Warwick, Dept Phys, Coventry CV4 7AL, W Midlands, England

[2] Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany

[3] Univ Huddersfield, Dept Chem & Biol Sci, Huddersfield HD1 3DH, W Yorkshire, England

关键词: Photoelectron diffraction;    Chemisorption;    Surface structure;    Nickel;    Sulphur dioxide;    Sulphite;    Low index single crystal surfaces;   

DOI  :  10.1016/j.susc.2009.04.001

来源: Elsevier

【 摘 要 】

O 1s and S 2p scanned-energy mode photoelectron diffraction (PhD) data, combined with multiple-scattering simulations, have been used to determine the local adsorption geometry of the SO2 and SO3 species on a Ni(1 1 1) surface. For SO2, the application of reasonable constraints on the molecular conformation used in the simulations leads to the conclusion that the molecule is centred over hollow sites on the surface, with the molecular plane essentially parallel to the surface, and with both S and 0 atoms offset from atop sites by almost the same distance of 0.65 angstrom. For SO3, the results are consistent with earlier work which concluded that surface bonding is through the O atoms, with the S atom higher above the surface and the molecular symmetry axis almost perpendicular to the surface. Based on the O 1s PhD data alone, three local adsorption geometries are comparably acceptable, but only one of these is consistent with the results of an earlier normal-incidence X-ray standing wave (NIXSW) study. This optimised structural model differs somewhat from that originally proposed in the NIXSW investigation. (C) 2009 Elsevier B.V. All rights reserved.

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