Kinetic Modeling of Ethyl Benzoylformate Enantioselective Hydrogenation over Pt/Al2O3

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

doi:10.1021/ie502170y

Kinetic Modeling of Ethyl Benzoylformate Enantioselective Hydrogenation over Pt/Al2O3

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

Research output: Contribution to journal › Article › Scientific › peer-review

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Abstract

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.

Original language	Undefined/Unknown
Pages (from-to)	11945–11953
Journal	Industrial & Engineering Chemistry Research
Volume	53
DOIs	https://doi.org/10.1021/ie502170y
Publication status	Published - 2014
MoE publication type	A1 Journal article-refereed

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10.1021/ie502170y

Cite this

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title = "Kinetic Modeling of Ethyl Benzoylformate Enantioselective Hydrogenation over Pt/Al2O3",

abstract = "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.",

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T1 - Kinetic Modeling of Ethyl Benzoylformate Enantioselective Hydrogenation over Pt/Al2O3

AU - Martin Curvelo, Gerson

AU - Mäki-Arvela, Päivi

AU - Wärnå, Johan

AU - Honkala, Karoliina

AU - Murzin, Dmitry

AU - Salmi, Tapio

PY - 2014

Y1 - 2014

N2 - 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.

AB - 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.

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DO - 10.1021/ie502170y

M3 - Artikel

SN - 0888-5885

VL - 53

SP - 11945

EP - 11953

JO - Industrial & Engineering Chemistry Research

JF - Industrial & Engineering Chemistry Research

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