Understanding the influence of interactions between reactants on surfaces is fundamental for designing active and selective catalysts. Previous work on Pd(111)-catalyzed methyl pyruvate hydrogenation have shown that the presence of dimers can significantly impact the reaction kinetics. It has similarly been found that hydrogen-bonding interactions between adsorbed acetophenone species on Pt(111) can induce dimer formation, which can stabilize potentially reactive enol tautomers.  Here, a model Pd(111) single crystal catalyst was used to measure the rate and selectivity of acetophenone hydrogenation as a function of hydrogen pressure. Surface-science techniques, such as reflection absorption infrared spectroscopy (RAIRS) on the same system, were used to explain the influence of dimer formation on enhancing the reaction rate at low hydrogen pressures. Data interpretation was facilitated by first-principals density functional theory (DFT) calculations, also carried on the same system as that used for catalysis.

Understanding catalytic acetophenone hydrogenation selectivity on a Pd(111) model catalyst

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