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The local structure of SO2 and SO3 on Ni(1 1 1): a scanned-energy mode photoelectron diffraction study

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Knight, M. J., Allegretti, F., Kröger, E. A., Hogan, K. A., Sayago, D. I., Lerotholi, T. J., Unterberger, W. and Woodruff, D. P.. (2009) The local structure of SO2 and SO3 on Ni(1 1 1): a scanned-energy mode photoelectron diffraction study. Surface Science, Vol.603 (No.13). pp. 2062-2073. ISSN 0039-6028

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Official URL: http://dx.doi.org/10.1016/j.susc.2009.04.001

Abstract

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 O atoms offset from atop sites by almost the same distance of 0.65 Å. 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.

Item Type:	Journal Article
Subjects:	Q Science > QD Chemistry Q Science > QC Physics
Divisions:	Faculty of Science > Physics
Library of Congress Subject Headings (LCSH):	Chemisorption -- Research, Surfaces (Physics), Surface chemistry, Crystallography -- Research, Photoelectron spectroscopy
Journal or Publication Title:	Surface Science
Publisher:	Elsevier BV
ISSN:	0039-6028
Date:	July 2009
Volume:	Vol.603
Number:	No.13
Page Range:	pp. 2062-2073
Identification Number:	10.1016/j.susc.2009.04.001
Status:	Peer Reviewed
Access rights to Published version:	Open Access
Funder:	Engineering and Physical Sciences Research Council (EPSRC)
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URI:	http://wrap.warwick.ac.uk/id/eprint/2562