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Complex reaction environments and competing reaction mechanisms in zeolite catalysis: insights from advanced molecular dynamics

Kristof De Wispelaere UGent, B Ensing, An Ghysels UGent, EJ Meijer and Veronique Van Speybroeck UGent (2015) CHEMISTRY-A EUROPEAN JOURNAL. 21(26). p.9385-9396
abstract
The methanol-to-olefin process is a showcase example of complex zeolite-catalyzed chemistry. At real operating conditions, many factors affect the reactivity, such as framework flexibility, adsorption of various guest molecules, and competitive reaction pathways. In this study, the strength of first principle molecular dynamics techniques to capture this complexity is shown by means of two case studies. Firstly, the adsorption behavior of methanol and water in H-SAPO-34 at 350 degrees C is investigated. Hereby an important degree of framework flexibility and proton mobility was observed. Secondly, the methylation of benzene by methanol through a competitive direct and stepwise pathway in the AFI topology was studied. Both case studies clearly show that a first-principle molecular dynamics approach enables unprecedented insights into zeolite-catalyzed reactions at the nanometer scale to be obtained.
Please use this url to cite or link to this publication:
author
organization
year
type
journalArticle (original)
publication status
published
subject
keyword
molecular dynamics, zeolites, olefins, heterogeneous catalysis, ab initio calculations, PROTON MOBILITY, IN-SITU, THERMAL-EXPANSION, PRODUCT SELECTIVITY, UV/VIS MICROSPECTROSCOPY, OLEFIN PROCESS, FREE-ENERGY, METHANOL-TO-HYDROCARBONS, X-RAY-DIFFRACTION, AB-INITIO
journal title
CHEMISTRY-A EUROPEAN JOURNAL
volume
21
issue
26
pages
9385 - 9396
Web of Science type
Article
Web of Science id
000356795000017
JCR category
CHEMISTRY, MULTIDISCIPLINARY
JCR impact factor
5.771 (2015)
JCR rank
24/163 (2015)
JCR quartile
1 (2015)
ISSN
0947-6539
DOI
10.1002/chem.201500473
language
English
UGent publication?
yes
classification
A1
copyright statement
I have transferred the copyright for this publication to the publisher
id
5991974
handle
http://hdl.handle.net/1854/LU-5991974
alternative location
http://onlinelibrary.wiley.com/doi/10.1002/chem.201500473/abstract
date created
2015-06-12 11:16:11
date last changed
2016-12-19 15:46:14
@article{5991974,
  abstract     = {The methanol-to-olefin process is a showcase example of complex zeolite-catalyzed chemistry. At real operating conditions, many factors affect the reactivity, such as framework flexibility, adsorption of various guest molecules, and competitive reaction pathways. In this study, the strength of first principle molecular dynamics techniques to capture this complexity is shown by means of two case studies. Firstly, the adsorption behavior of methanol and water in H-SAPO-34 at 350 degrees C is investigated. Hereby an important degree of framework flexibility and proton mobility was observed. Secondly, the methylation of benzene by methanol through a competitive direct and stepwise pathway in the AFI topology was studied. Both case studies clearly show that a first-principle molecular dynamics approach enables unprecedented insights into zeolite-catalyzed reactions at the nanometer scale to be obtained.},
  author       = {De Wispelaere, Kristof and Ensing, B and Ghysels, An and Meijer, EJ and Van Speybroeck, Veronique},
  issn         = {0947-6539},
  journal      = {CHEMISTRY-A EUROPEAN JOURNAL},
  keyword      = {molecular dynamics,zeolites,olefins,heterogeneous catalysis,ab initio calculations,PROTON MOBILITY,IN-SITU,THERMAL-EXPANSION,PRODUCT SELECTIVITY,UV/VIS MICROSPECTROSCOPY,OLEFIN PROCESS,FREE-ENERGY,METHANOL-TO-HYDROCARBONS,X-RAY-DIFFRACTION,AB-INITIO},
  language     = {eng},
  number       = {26},
  pages        = {9385--9396},
  title        = {Complex reaction environments and competing reaction mechanisms in zeolite catalysis: insights from advanced molecular dynamics},
  url          = {http://dx.doi.org/10.1002/chem.201500473},
  volume       = {21},
  year         = {2015},
}

Chicago
De Wispelaere, Kristof, B Ensing, An Ghysels, EJ Meijer, and Veronique Van Speybroeck. 2015. “Complex Reaction Environments and Competing Reaction Mechanisms in Zeolite Catalysis: Insights from Advanced Molecular Dynamics.” Chemistry-a European Journal 21 (26): 9385–9396.
APA
De Wispelaere, K., Ensing, B., Ghysels, A., Meijer, E., & Van Speybroeck, V. (2015). Complex reaction environments and competing reaction mechanisms in zeolite catalysis: insights from advanced molecular dynamics. CHEMISTRY-A EUROPEAN JOURNAL, 21(26), 9385–9396.
Vancouver
1.
De Wispelaere K, Ensing B, Ghysels A, Meijer E, Van Speybroeck V. Complex reaction environments and competing reaction mechanisms in zeolite catalysis: insights from advanced molecular dynamics. CHEMISTRY-A EUROPEAN JOURNAL. 2015;21(26):9385–96.
MLA
De Wispelaere, Kristof, B Ensing, An Ghysels, et al. “Complex Reaction Environments and Competing Reaction Mechanisms in Zeolite Catalysis: Insights from Advanced Molecular Dynamics.” CHEMISTRY-A EUROPEAN JOURNAL 21.26 (2015): 9385–9396. Print.