Bradley, M. K. (Matthew K.), Duncan, David A., Robinson, Jim, Dr. and Woodruff, D. P.. (2011) The structure of furan reaction products on Pd(111). Physical Chemistry Chemical Physics, Vol.13 (No.17). pp. 7975-7984. ISSN 1463-9076

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Abstract

Previous experimental studies of the interaction of molecular furan, C4H4O, with Pd(111) have led to the conclusion that partial dissociation leads to two coadsorbed reaction products, CO and a C3H3 species. Using density functional theory (DFT), a range of possible molecular conformation and adsorption sites of the C3H3 species have been explored and the lowest energy structures, and associated C 1s photoelectron core-level binding energy shifts (CLSs), have been determined. Comparison of these CLS values with published experimental measurements allows one possible conformation to be rejected. New simulations of the C 1s scanned-energy mode photoelectron diffraction (PhD) spectra for several of lowest-energy structures found in DFT are compared with the results of an earlier experimental study. The lowest energy structure found in DFT is not consistent with the PhD data, suggesting that energy barriers to achieve the associated conformation cannot be overcome in the dissociation process. Through consideration of the results of both methods, the most probable surface structures are discussed.

Item Type:	Journal Article
Subjects:	Q Science > QC Physics Q Science > QD Chemistry
Divisions:	Faculty of Science > Physics
Library of Congress Subject Headings (LCSH):	Furans, Chemistry, Physical and theoretical, Density functionals, Palladium
Journal or Publication Title:	Physical Chemistry Chemical Physics
Publisher:	Royal Society of Chemistry
ISSN:	1463-9076
Date:	2011
Volume:	Vol.13
Number:	No.17
Page Range:	pp. 7975-7984
Identification Number:	10.1039/c1cp20169g
Status:	Peer Reviewed
Publication Status:	Published
Funder:	Engineering and Physical Sciences Research Council (EPSRC)
URI:	http://wrap.warwick.ac.uk/id/eprint/39938

Data sourced from Thomson Reuters' Web of Knowledge

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