Theoretical identification of the interactions between the zeolite framework and the hydrocarbon pool co-catalyst in methanol-to-olefin conversion
(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:
http://hdl.handle.net/1854/LU-765762
- author
- David Lesthaeghe UGent, Veronique Van Speybroeck UGent and Michel Waroquier UGent
- organization
- year
- 2009
- 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
- 2016-12-19 15:36:25
@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, David, 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.