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The effect of confined space on the growth of naphthalenic species in a chabazite-type catalyst: a molecular modeling study

Karen Hemelsoet (UGent) , Arno Nollet (UGent) , Matthias Vandichel (UGent) , David Lesthaeghe (UGent) , Veronique Van Speybroeck (UGent) and Michel Waroquier (UGent)
(2009) CHEMCATCHEM. 1(3). p.373-378
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Abstract
Methylation reactions of naphthalenic species over the acidic microporous zeolite with chabazite topology have been investigated by means of two-layered ab initio computations. Large cluster results combined with van der Waals contributions provide thermodynamic and kinetic results of successive methylation steps. The growth of fused bicyclic species is important as these can act as hydrocarbon pool species within the methanol-to-olefin (MTO) process, but ultimately leads to the deactivation of the catalyst. The influence of the confined space of the zeolite pore on the resulting transition state or product shape selectivity is investigated in detail.
Keywords
methylation, ab initio calculations, hydrocarbons, zeolites, transition states, TO-OLEFIN CATALYSIS, REACTION-MECHANISM, HYDROCARBON FORMATION, SHAPE-SELECTIVITY, MTO REACTION, CO-REACTION, METHANOL, CONVERSION, HSAPO-34, H-ZSM-5

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Chicago
Hemelsoet, Karen, Arno Nollet, Matthias Vandichel, David Lesthaeghe, Veronique Van Speybroeck, and Michel Waroquier. 2009. “The Effect of Confined Space on the Growth of Naphthalenic Species in a Chabazite-type Catalyst: a Molecular Modeling Study.” Chemcatchem 1 (3): 373–378.
APA
Hemelsoet, Karen, Nollet, A., Vandichel, M., Lesthaeghe, D., Van Speybroeck, V., & Waroquier, M. (2009). The effect of confined space on the growth of naphthalenic species in a chabazite-type catalyst: a molecular modeling study. CHEMCATCHEM, 1(3), 373–378.
Vancouver
1.
Hemelsoet K, Nollet A, Vandichel M, Lesthaeghe D, Van Speybroeck V, Waroquier M. The effect of confined space on the growth of naphthalenic species in a chabazite-type catalyst: a molecular modeling study. CHEMCATCHEM. 2009;1(3):373–8.
MLA
Hemelsoet, Karen, Arno Nollet, Matthias Vandichel, et al. “The Effect of Confined Space on the Growth of Naphthalenic Species in a Chabazite-type Catalyst: a Molecular Modeling Study.” CHEMCATCHEM 1.3 (2009): 373–378. Print.
@article{771613,
  abstract     = {Methylation reactions of naphthalenic species over the acidic microporous zeolite with chabazite topology have been investigated by means of two-layered ab initio computations. Large cluster results combined with van der Waals contributions provide thermodynamic and kinetic results of successive methylation steps. The growth of fused bicyclic species is important as these can act as hydrocarbon pool species within the methanol-to-olefin (MTO) process, but ultimately leads to the deactivation of the catalyst. The influence of the confined space of the zeolite pore on the resulting transition state or product shape selectivity is investigated in detail.},
  author       = {Hemelsoet, Karen and Nollet, Arno and Vandichel, Matthias and Lesthaeghe, David and Van Speybroeck, Veronique and Waroquier, Michel},
  issn         = {1867-3880},
  journal      = {CHEMCATCHEM},
  language     = {eng},
  number       = {3},
  pages        = {373--378},
  title        = {The effect of confined space on the growth of naphthalenic species in a chabazite-type catalyst: a molecular modeling study},
  url          = {http://dx.doi.org/10.1002/cctc.200900208},
  volume       = {1},
  year         = {2009},
}

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