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Adsorption of 1-phenyl-1,2-propanedione (A), a widely studied molecule in heterogeneously catalyzed enantioselective hydrogenation, and 2,3-hexanedione on a Pt(111) surface was studied using density functional theory. A cluster consisting of two slabs and 31 Pt atoms was used as a model for the catalyst. The results revealed the origin of observed regioselectivity in the hydrogenation of carbonyl...
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