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Theoretical identification of the interactions between the zeolite framework and the hydrocarbon pool co-catalyst in methanol-to-olefin conversion

David Lesthaeghe UGent, Veronique Van Speybroeck UGent and Michel Waroquier UGent (2009) ISHHC XIV abstracts.
abstract
The rapidly increasing demand of oil-based chemicals calls for the development of new technologies based on other natural sources. Among these emerging alternatives, the methanol-to-olefin process (MTO) in acidic zeolites is one of the most promising. However, unraveling the reaction mechanism of such an extremely complex catalytic process like MTO conversion has been a challenging task from both experimental and theoretical viewpoint. For over 30 years the actual mechanism has been one of the most discussed topics in heterogeneous catalysis.[1] Instead of plainly following direct routes,[2-3] the MTO process has experimentally been found to proceed through a hydrocarbon pool mechanism, in which organic reaction centers act as homogeneous co-catalysts inside the heterogeneous acid catalyst, adding a whole new level of complexity to this issue.[4-5] Therefore, a more detailed understanding of the elementary reaction steps can be obtained with the complementary assistance of theoretical modeling. In this work, a complete supramolecular complex of both the zeolite framework and the co-catalytic hydrocarbon pool species is modeled through state-of-the-art quantum chemical techniques [6-7]. This approach provides a more detailed understanding of the crucial interactions between the zeolite framework and its contents, which form the driving forces for successful methanol-to-olefin conversion.
Please use this url to cite or link to this publication:
author
organization
year
type
conference
publication status
published
subject
in
ISHHC XIV abstracts
pages
167 -
conference name
ISHHC XIV
conference location
Stockholm, Sweden
conference start
2009-09-13
conference end
2009-09-18
language
English
UGent publication?
yes
classification
C3
id
765762
handle
http://hdl.handle.net/1854/LU-765762
date created
2009-10-20 10:28:14
date last changed
2009-11-09 11:01:52
@inproceedings{765762,
  abstract     = {The rapidly increasing demand of oil-based chemicals calls for the development of new technologies based on other natural sources. Among these emerging alternatives, the methanol-to-olefin process (MTO) in acidic zeolites is one of the most promising. However, unraveling the reaction mechanism of such an extremely complex catalytic process like MTO conversion has been a challenging task from both experimental and theoretical viewpoint. For over 30 years the actual mechanism has been one of the most discussed topics in heterogeneous catalysis.[1] Instead of plainly following direct routes,[2-3] the MTO process has experimentally been found to proceed through a hydrocarbon pool mechanism, in which organic reaction centers act as homogeneous co-catalysts inside the heterogeneous acid catalyst, adding a whole new level of complexity to this issue.[4-5] Therefore, a more detailed understanding of the elementary reaction steps can be obtained with the complementary assistance of theoretical modeling. 

In this work, a complete supramolecular complex of both the zeolite framework and the co-catalytic hydrocarbon pool species is modeled through state-of-the-art quantum chemical techniques [6-7]. This approach provides a more detailed understanding of the crucial interactions between the zeolite framework and its contents, which form the driving forces for successful methanol-to-olefin conversion.},
  author       = {Lesthaeghe, David and Van Speybroeck, Veronique and Waroquier, Michel},
  booktitle    = {ISHHC XIV abstracts},
  language     = {eng},
  location     = {Stockholm, Sweden},
  title        = {Theoretical identification of the interactions between the zeolite framework and the hydrocarbon pool co-catalyst in methanol-to-olefin conversion},
  year         = {2009},
}

Chicago
Lesthaeghe, David, Veronique Van Speybroeck, and Michel Waroquier. 2009. “Theoretical Identification of the Interactions Between the Zeolite Framework and the Hydrocarbon Pool Co-catalyst in Methanol-to-olefin Conversion.” In ISHHC XIV Abstracts, 167.
APA
Lesthaeghe, D., Van Speybroeck, V., & Waroquier, M. (2009). Theoretical identification of the interactions between the zeolite framework and the hydrocarbon pool co-catalyst in methanol-to-olefin conversion. ISHHC XIV abstracts (p. 167). Presented at the ISHHC XIV.
Vancouver
1.
Lesthaeghe D, Van Speybroeck V, Waroquier M. Theoretical identification of the interactions between the zeolite framework and the hydrocarbon pool co-catalyst in methanol-to-olefin conversion. ISHHC XIV abstracts. 2009. p. 167.
MLA
Lesthaeghe, David, Veronique Van Speybroeck, and Michel Waroquier. “Theoretical Identification of the Interactions Between the Zeolite Framework and the Hydrocarbon Pool Co-catalyst in Methanol-to-olefin Conversion.” ISHHC XIV Abstracts. 2009. 167. Print.