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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
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.
Please use this url to cite or link to this publication:
author
organization
year
type
journalArticle (original)
publication status
published
subject
keyword
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
journal title
CHEMCATCHEM
ChemCatChem
volume
1
issue
3
pages
373 - 378
Web of Science type
Article
Web of Science id
000274154100006
ISSN
1867-3880
DOI
10.1002/cctc.200900208
language
English
UGent publication?
yes
classification
A1
copyright statement
I have transferred the copyright for this publication to the publisher
id
771613
handle
http://hdl.handle.net/1854/LU-771613
date created
2009-11-03 08:57:47
date last changed
2010-10-12 13:49:29
@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},
  keyword      = {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},
  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},
}

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.