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See detailAdsorption of isophorone and trimethyl-cyclohexanone on Pd(111): A combination of infrared reflection absorption spectroscopy and density functional theory studies
Dostert, Karl-Heinz; O'Brien, Casey P.; Liu, Wei et al

in Surface Science (2016), 650

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See detailToward Low-Temperature Dehydrogenation Catalysis: Isophorone Adsorbed on Pd(111)
Liu, Wei; Savara, Aditya; Ren, Xinguo et al

in Journal of Physical Chemistry Letters (2012), 3(5), 582-586

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 ... [more ▼]

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. [less ▲]

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