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

Journal article


Publication Details

Author(s): Walter S, Spohr H, Franke R, Hieringer W, Wasserscheid P, Haumann M
Journal: ACS Catalysis
Publisher: AMER CHEMICAL SOC
Publication year: 2017
Volume: 7
Journal issue: 2
Pages range: 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 Authors / FAU Editors

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


Additional Organisation
Exzellenz-Cluster Engineering of Advanced Materials


External institutions with authors

Evonik Degussa GmbH


Research Fields

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


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://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.

BibTeX: 

Last updated on 2019-24-05 at 05:08