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

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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.

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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.
@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},
}