Journal
SURFACE SCIENCE
Volume 589, Issue 1-3, Pages 173-183Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.susc.2005.05.056
Keywords
density functional calculations; infrared absorption spectroscopy; thermal desorption spectroscopy; chemisorption; vibrations of adsorbed molecules; platinum; aromatics; single-crystal surfaces
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We report on infra-red absorption and thermal desorption experiments, together with first-principles density functional theory calculations, for anisole adsorbed on single-crystal Pt surfaces. Substantial structural deformations were observed, consistent with major changes in the occupancy of molecular pi orbitals. Our results lend insight into electronic effects in catalysed hydrogenolysis of substituted benzyl groups, enabling us to explain our recent observation that anisole fails to exhibit the enhanced reaction rate predicted by conventional wisdom. (c) 2005 Published by Elsevier B.V.
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