Abstract
Using density functional calculations we have investigated the enantioselective hydrogenation of methyl pyruvate (MP) to methyl lactate over Pt(111). Chirality was induced to the surface by adsorption of the chiral modifier naphthyl-ethylamine (NEA). In our calculations, we have investigated both the role of hydrogen in the formation of the observed docking complex and the role of the functional group of the modifier. As a result, we could identify the importance of the amine group for the interaction between reactant and modifier and propose that the observed docking complex is formed between semihydrogenated MP and NEA.
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