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Many-electron theory is applied to investigate decarboxylation of butanoic acid on the (111) surface of a Pd 42 nanoparticle. Butanoic acid adsorbs weakly as an intact molecule (ΔH=−28kJ/mol) with the COOH moiety nearly parallel to the surface. In comparison, dissociative adsorption of butanoic acid to form surface butanoate (PrCOO) species and adsorbed H is exothermic by only 5kJ/mol. Pathways...
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