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

Tutkimustuotos: Lehtiartikkeli › Artikkeli › Tieteellinen › vertaisarvioitu

3 Sitaatiot (Scopus)

Abstrakti

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.

Alkuperäiskieli	Ei tiedossa
Sivut	11945–11953
Julkaisu	Industrial & Engineering Chemistry Research
Vuosikerta	53
DOI - pysyväislinkit	https://doi.org/10.1021/ie502170y
Tila	Julkaistu - 2014
OKM-julkaisutyyppi	A1 Julkaistu artikkeli, soviteltu

Pääsy asiakirjaan

10.1021/ie502170y

Viittausmuodot

@article{f3c2b1732914455e9ba7ce77c205a5a5,

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.",

author = "\{Martin Curvelo\}, Gerson and P{\"a}ivi M{\"a}ki-Arvela and Johan W{\"a}rn{\aa} and Karoliina Honkala and Dmitry Murzin and Tapio Salmi",

year = "2014",

doi = "10.1021/ie502170y",

language = "Odefinierat/ok{\"a}nt",

volume = "53",

pages = "11945–11953",

journal = "Industrial \& Engineering Chemistry Research",

issn = "0888-5885",

publisher = "American chemical society",

}

TY - JOUR

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.

U2 - 10.1021/ie502170y

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

ER -