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Theoretical evaluation of zeolite confinement effects on the reactivity of bulky intermediates

David Lesthaeghe UGent, Veronique Van Speybroeck UGent and Michel Waroquier UGent (2009) PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 11(26). p.5222-5226
abstract
Zeolites provide a unique setting for heterogeneous Bronsted acid catalysis, because the effects of the surrounding framework on fundamental reaction kinetics go well beyond what would be expected for a mere reaction. ask. This aspect becomes very pronounced when bulky molecules form key intermediates for the reaction under study, which is exactly when the interaction between the framework and the intermediate is maximal. We will use the example of methanol-to-olefin conversion (MTO), and, more specifically, the constant interplay between the inorganic host framework and the organic hydrocarbon pool co-catalyst, to illustrate how zeolite confinement directly influences catalytic reaction rates. Theoretical calculations are used to isolate and quantify these specific effects, with the main focus on methylbenzenes in ZSM-5, as the archetypical MTO catalyst. This review intends to give an overview of recent theoretical insights, which have proven to provide an ideal complementary tool to experimental investigations. In addition, we will also introduce the role of zeolite breathing in activating a catalytic cycle.
Please use this url to cite or link to this publication:
author
organization
year
type
journalArticle (original)
publication status
published
subject
keyword
CONVERSION, DECOMPOSITION, CATALYSIS, METHANOL, H-BETA, REACTION-MECHANISM, ORGANIC IMPURITIES, HYDROCARBON FORMATION, TO-OLEFIN PROCESS, SURFACE METHOXY GROUPS
journal title
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Phys. Chem. Chem. Phys.
volume
11
issue
26
pages
5222 - 5226
Web of Science type
Article
Web of Science id
000267300000001
JCR category
PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
JCR impact factor
4.116 (2009)
JCR rank
3/33 (2009)
JCR quartile
1 (2009)
ISSN
1463-9076
DOI
10.1039/b902364j
language
English
UGent publication?
yes
classification
A1
copyright statement
I have transferred the copyright for this publication to the publisher
id
484161
handle
http://hdl.handle.net/1854/LU-484161
date created
2009-02-12 11:57:04
date last changed
2009-07-29 11:10:45
@article{484161,
  abstract     = {Zeolites provide a unique setting for heterogeneous Bronsted acid catalysis, because the effects of the surrounding framework on fundamental reaction kinetics go well beyond what would be expected for a mere reaction. ask. This aspect becomes very pronounced when bulky molecules form key intermediates for the reaction under study, which is exactly when the interaction between the framework and the intermediate is maximal. We will use the example of methanol-to-olefin conversion (MTO), and, more specifically, the constant interplay between the inorganic host framework and the organic hydrocarbon pool co-catalyst, to illustrate how zeolite confinement directly influences catalytic reaction rates. Theoretical calculations are used to isolate and quantify these specific effects, with the main focus on methylbenzenes in ZSM-5, as the archetypical MTO catalyst. This review intends to give an overview of recent theoretical insights, which have proven to provide an ideal complementary tool to experimental investigations. In addition, we will also introduce the role of zeolite breathing in activating a catalytic cycle.},
  author       = {Lesthaeghe, David and Van Speybroeck, Veronique and Waroquier, Michel},
  issn         = {1463-9076},
  journal      = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  keyword      = {CONVERSION,DECOMPOSITION,CATALYSIS,METHANOL,H-BETA,REACTION-MECHANISM,ORGANIC IMPURITIES,HYDROCARBON FORMATION,TO-OLEFIN PROCESS,SURFACE METHOXY GROUPS},
  language     = {eng},
  number       = {26},
  pages        = {5222--5226},
  title        = {Theoretical evaluation of zeolite confinement effects on the reactivity of bulky intermediates},
  url          = {http://dx.doi.org/10.1039/b902364j},
  volume       = {11},
  year         = {2009},
}

Chicago
Lesthaeghe, David, Veronique Van Speybroeck, and Michel Waroquier. 2009. “Theoretical Evaluation of Zeolite Confinement Effects on the Reactivity of Bulky Intermediates.” Physical Chemistry Chemical Physics 11 (26): 5222–5226.
APA
Lesthaeghe, David, Van Speybroeck, V., & Waroquier, M. (2009). Theoretical evaluation of zeolite confinement effects on the reactivity of bulky intermediates. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11(26), 5222–5226.
Vancouver
1.
Lesthaeghe D, Van Speybroeck V, Waroquier M. Theoretical evaluation of zeolite confinement effects on the reactivity of bulky intermediates. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 2009;11(26):5222–6.
MLA
Lesthaeghe, David, Veronique Van Speybroeck, and Michel Waroquier. “Theoretical Evaluation of Zeolite Confinement Effects on the Reactivity of Bulky Intermediates.” PHYSICAL CHEMISTRY CHEMICAL PHYSICS 11.26 (2009): 5222–5226. Print.