Kinetic Modeling of Ethyl Benzoylformate Enantioselective Hydrogenation over Pt/Al2O3

Gerson Martin Curvelo, Päivi Mäki-Arvela, Johan Wärnå, Karoliina Honkala, Dmitry Murzin, Tapio Salmi

    Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

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    Sammanfattning

    A kinetic model was developed for the enantioselective hydrogenation of ethyl benzoylformate (EBF) on a modified Pt/Al2O3 catalyst. This model was based on the assumption of different numbers of sites for the adsorption of carbonyl groups from EBF as well as for the modifier ((−)-cinchonidine) adsorbed in a flat (actor) and tilted (spectator) modes. Density functional theory calculations were applied to study the energetics of EBF adsorption on Pt(1 1 1) in order to estimate the number of adsorption sites needed. The hydrogenation rate constants were determined along with the adsorption parameters by nonlinear regression analysis. A comparison between the model and the experimental data revealed very good correspondence.
    OriginalspråkOdefinierat/okänt
    Sidor (från-till)11945–11953
    TidskriftIndustrial & Engineering Chemistry Research
    Volym53
    DOI
    StatusPublicerad - 2014
    MoE-publikationstypA1 Tidskriftsartikel-refererad

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