Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 3, Issue 5, Pages 582-586Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jz300117g
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Funding
- FP7 Marie Curie Actions of the European Commission, via the Initial Training Network SMALL [MCITN-238804]
- Alexander von Humboldt Foundation
- European Research Council (ERC Starting Grant VDW-CMAT)
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Adsorbate geometry and reaction dynamics play essential roles in catalytic processes at surfaces. Here we present a theoretical and experimental study for a model functional organic/metal interface: isophorone (C9H14O) adsorbed on the Pd(111) surface. Density functional theory calculations with the Perdew-Burke-Ernzerhoff (PBE) functional including van der Waals (vdW) interactions, in combination with infrared spectroscopy and temperature-programmed desorption (TPD) experiments, reveal the reaction pathway between the weakly chemisorbed reactant (C9H14O) and the strongly chemisorbed product (C9H10O), which occurs by the cleavage of four C-H bonds below 250 K. Analysis of the TPD spectrum is consistent with the relatively small magnitude of the activation barrier derived from PBE+vdW calculations, demonstrating the feasibility of low-temperature dehydrogenation.
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