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Identification of the driving forces in methanol-to-olefin conversion by modeling the zeolite cage and contents

David Lesthaeghe UGent, Veronique Van Speybroeck UGent and Michel Waroquier UGent (2009) Netherlands Catalysis and Chemistry Conference, 10th, Abstracts. p.238-238
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 cocatalysts inside the zeolite pores, 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. [1] Stocker, M., Microporous Mesoporous Mater. 29 (1999) 3. [2] Song, W.G., Marcus, D.M., Fu, H., Ehresmann, J.O., Haw, J.F., J. Am. Chem. Soc. 124 (2002) 3844. [3] Lesthaeghe, D., Van Speybroeck, V., Marin, G.B., Waroquier, M., Angew. Chem. Int. Ed. 45 (2006) 1714. [4] Dessau, R. M., J. Catal. 99 (1986) 111. [5] Dahl, I.M., Kolboe, S., Catal. Lett. 20 (1993) 329. [6] Lesthaeghe, D., De Sterck, B., Van Speybroeck, V., Marin, G.B., Waroquier, M., Angew. Chem. Int. Ed. 46 (2007) 1311. [7] McCann, D.M., Lesthaeghe, D., Kletnieks, P.W., Guenther, D.R., Hayman, M.J., Van Speybroeck, V., Waroquier, M., Haw, J.F. Angew. Chem. Int. Ed. 47 (2008) 5179.
Please use this url to cite or link to this publication:
author
organization
year
type
conference
publication status
published
subject
in
Netherlands Catalysis and Chemistry Conference, 10th, Abstracts
pages
238 - 238
conference name
10th Netherlands Catalysis and Chemistry Conference (NCCC-X)
conference location
Noordwijkerhout, The Netherlands
conference start
2009-03-02
conference end
2009-03-04
language
English
UGent publication?
yes
classification
C3
copyright statement
I have retained and own the full copyright for this publication
id
1067534
handle
http://hdl.handle.net/1854/LU-1067534
date created
2010-10-29 09:54:15
date last changed
2010-10-29 10:21:56
@inproceedings{1067534,
  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 cocatalysts inside the zeolite pores, 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.
[1]\unmatched{0009}Stocker, M., Microporous Mesoporous Mater. 29 (1999) 3.
[2]\unmatched{0009}Song, W.G., Marcus, D.M., Fu, H., Ehresmann, J.O., Haw, J.F., J. Am. Chem. Soc. 124 (2002) 3844.
[3]\unmatched{0009}Lesthaeghe, D., Van Speybroeck, V., Marin, G.B., Waroquier, M., Angew. Chem. Int. Ed. 45 (2006) 1714.
[4]\unmatched{0009}Dessau, R. M., J. Catal. 99 (1986) 111.
[5] \unmatched{0009}Dahl, I.M., Kolboe, S., Catal. Lett. 20 (1993) 329. 
[6]\unmatched{0009}Lesthaeghe, D., De Sterck, B., Van Speybroeck, V., Marin, G.B., Waroquier, M., Angew. Chem. Int. Ed. 46 (2007) 1311.
[7]\unmatched{0009}McCann, D.M., Lesthaeghe, D., Kletnieks, P.W., Guenther, D.R., Hayman, M.J., Van Speybroeck, V., Waroquier, M., Haw, J.F. Angew. Chem. Int. Ed. 47 (2008) 5179.},
  author       = {Lesthaeghe, David and Van Speybroeck, Veronique and Waroquier, Michel},
  booktitle    = {Netherlands Catalysis and Chemistry Conference, 10th, Abstracts},
  language     = {eng},
  location     = {Noordwijkerhout, The Netherlands},
  pages        = {238--238},
  title        = {Identification of the driving forces in methanol-to-olefin conversion by modeling the zeolite cage and contents},
  year         = {2009},
}

Chicago
Lesthaeghe, David, Veronique Van Speybroeck, and Michel Waroquier. 2009. “Identification of the Driving Forces in Methanol-to-olefin Conversion by Modeling the Zeolite Cage and Contents.” In Netherlands Catalysis and Chemistry Conference, 10th, Abstracts, 238–238.
APA
Lesthaeghe, D., Van Speybroeck, V., & Waroquier, M. (2009). Identification of the driving forces in methanol-to-olefin conversion by modeling the zeolite cage and contents. Netherlands Catalysis and Chemistry Conference, 10th, Abstracts (pp. 238–238). Presented at the 10th Netherlands Catalysis and Chemistry Conference (NCCC-X).
Vancouver
1.
Lesthaeghe D, Van Speybroeck V, Waroquier M. Identification of the driving forces in methanol-to-olefin conversion by modeling the zeolite cage and contents. Netherlands Catalysis and Chemistry Conference, 10th, Abstracts. 2009. p. 238–238.
MLA
Lesthaeghe, David, Veronique Van Speybroeck, and Michel Waroquier. “Identification of the Driving Forces in Methanol-to-olefin Conversion by Modeling the Zeolite Cage and Contents.” Netherlands Catalysis and Chemistry Conference, 10th, Abstracts. 2009. 238–238. Print.