Detailed Investigation of the Mechanism of Rh-Diphosphite Supported Ionic Liquid Phase (SILP)-Catalyzed 1-Butene Hydroformylation in the Gas Phase via Combined Kinetic and Density Functional Theory (DFT) Modeling Studies

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Details zur Publikation

Autorinnen und Autoren: Walter S, Spohr H, Franke R, Hieringer W, Wasserscheid P, Haumann M
Zeitschrift: ACS Catalysis
Verlag: AMER CHEMICAL SOC
Jahr der Veröffentlichung: 2017
Band: 7
Heftnummer: 2
Seitenbereich: 1035-1044
ISSN: 2155-5435


Abstract

A detailed kinetic investigation of the gas-phase continuous hydroformylation of 1-butene has been carried out. The supported ionic liquid phase (SILP) catalyst was based on a Rh-diphosphite, the ionic liquid [EMIM][NTf2), and silica support material. Based on the established Wilkinson mechanism, the hyperbolic rate expressions were used to fit the experimental results. While the hydroformylation could be modeled with high accuracy, the hydrogenation and isomerization trends could not be reproduced by the given rate expressions. An alternative reaction mechanism was developed and allowed an excellent fit of experimental data by the new reaction rate expressions. Initial steps of the mechanism were studied using density functional theory (DFT) calculations.


FAU-Autorinnen und Autoren / FAU-Herausgeberinnen und Herausgeber

Haumann, Marco PD Dr.
Lehrstuhl für Chemische Reaktionstechnik
Hieringer, Wolfgang PD Dr.
Lehrstuhl für Theoretische Chemie
Walter, Simon
Lehrstuhl für Chemische Reaktionstechnik
Wasserscheid, Peter Prof. Dr.
Lehrstuhl für Chemische Reaktionstechnik


Zusätzliche Organisationseinheit(en)
Exzellenz-Cluster Engineering of Advanced Materials


Einrichtungen weiterer Autorinnen und Autoren

Evonik Degussa GmbH


Forschungsbereiche

D Catalytic Materials
Exzellenz-Cluster Engineering of Advanced Materials
A3 Multiscale Modeling and Simulation
Exzellenz-Cluster Engineering of Advanced Materials


Zitierweisen

APA:
Walter, S., Spohr, H., Franke, R., Hieringer, W., Wasserscheid, P., & Haumann, M. (2017). Detailed Investigation of the Mechanism of Rh-Diphosphite Supported Ionic Liquid Phase (SILP)-Catalyzed 1-Butene Hydroformylation in the Gas Phase via Combined Kinetic and Density Functional Theory (DFT) Modeling Studies. ACS Catalysis, 7(2), 1035-1044. https://dx.doi.org/10.1021/acscatal.6b02315

MLA:
Walter, Simon, et al. "Detailed Investigation of the Mechanism of Rh-Diphosphite Supported Ionic Liquid Phase (SILP)-Catalyzed 1-Butene Hydroformylation in the Gas Phase via Combined Kinetic and Density Functional Theory (DFT) Modeling Studies." ACS Catalysis 7.2 (2017): 1035-1044.

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