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

Walter S, Spohr H, Franke R, Hieringer W, Wasserscheid P, Haumann M (2017)

Publication Status: Published

Publication Type: Journal article

Publication year: 2017

Journal

ACS Catalysis American Chemical Society

Publisher: AMER CHEMICAL SOC

Book Volume: 7

Pages Range: 1035-1044

Journal Issue: 2

DOI: 10.1021/acscatal.6b02315

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.

Authors with CRIS profile

Simon Walter Lehrstuhl für Chemische Reaktionstechnik (CRT) Wolfgang Hieringer Lehrstuhl für Theoretische Chemie Peter Wasserscheid Lehrstuhl für Chemische Reaktionstechnik (CRT) Marco Haumann Lehrstuhl für Chemische Reaktionstechnik (CRT)

Additional Organisation(s)

Exzellenz-Cluster Engineering of Advanced Materials (EAM)

Involved external institutions

Evonik Degussa GmbH DE Germany (DE)

How to cite

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://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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