Ghent University Academic Bibliography

Advanced

Multi-level modeling of silica-template interactions during initial stages of zeolite synthesis

Toon Verstraelen UGent, Bartomiej M Szyja, David Lesthaeghe UGent, Reinout Declerck UGent, Veronique Van Speybroeck UGent, Michel Waroquier UGent, Antonius PJ Jansen, Alexander Aerts, Lana RA Follens and Johan A Martens, et al. (2009) TOPICS IN CATALYSIS. 52(9). p.1261-1271
abstract
Zeolite synthesis is driven by structure-directing agents, such as tetrapropyl ammonium ions (TPA(+)) for Silicalite-1 and ZSM-5. However, the guiding role of these organic templates in the complex assembly to highly ordered frameworks remains unclear, limiting the prospects for advanced material synthesis. In this work, both static ab initio and dynamic classical modeling techniques are employed to provide insight into the interactions between TPA(+) and Silicalite-1 precursors. We find that as soon as the typical straight 10-ring channel of Silicalite-1 or ZSM-5 is formed from smaller oligomers, the TPA(+) template is partially squeezed out of the resulting cavity. Partial retention of the template in the cavity is, however, indispensable to prevent collapse of the channel and subsequent hydrolysis.
Please use this url to cite or link to this publication:
author
organization
year
type
journalArticle (original)
publication status
published
subject
keyword
Structure-directing agent, ZSM-5, Nucleation, Molecular dynamics, Density functional theory, SPACE GAUSSIAN PSEUDOPOTENTIALS, MOLECULAR-DYNAMICS SIMULATIONS, REACTIVE FORCE-FIELD, X-RAY-SCATTERING, SOLID-STATE NMR, MFI ZEOLITE, SI-29 NMR, HYDROTHERMAL SYNTHESIS, STRUCTURE DIRECTION, PRECURSOR SOLUTIONS, Silicalite-1, Precursors, TPA template, Zeolites
journal title
TOPICS IN CATALYSIS
Top. Catal.
volume
52
issue
9
pages
1261 - 1271
Web of Science type
Article
Web of Science id
000267593900014
JCR category
CHEMISTRY, APPLIED
JCR impact factor
2.379 (2009)
JCR rank
14/64 (2009)
JCR quartile
1 (2009)
ISSN
1022-5528
DOI
10.1007/s11244-009-9275-4
language
English
UGent publication?
yes
classification
A1
copyright statement
I have transferred the copyright for this publication to the publisher
id
484412
handle
http://hdl.handle.net/1854/LU-484412
date created
2009-02-12 15:13:15
date last changed
2009-07-29 11:09:43
@article{484412,
  abstract     = {Zeolite synthesis is driven by structure-directing agents, such as tetrapropyl ammonium ions (TPA(+)) for Silicalite-1 and ZSM-5. However, the guiding role of these organic templates in the complex assembly to highly ordered frameworks remains unclear, limiting the prospects for advanced material synthesis. In this work, both static ab initio and dynamic classical modeling techniques are employed to provide insight into the interactions between TPA(+) and Silicalite-1 precursors. We find that as soon as the typical straight 10-ring channel of Silicalite-1 or ZSM-5 is formed from smaller oligomers, the TPA(+) template is partially squeezed out of the resulting cavity. Partial retention of the template in the cavity is, however, indispensable to prevent collapse of the channel and subsequent hydrolysis.},
  author       = {Verstraelen, Toon and Szyja, Bartomiej M and Lesthaeghe, David and Declerck, Reinout and Van Speybroeck, Veronique and Waroquier, Michel and Jansen, Antonius PJ and Aerts, Alexander and Follens, Lana RA and Martens, Johan A and Kirschhock, Christine EA and van Santen, Rutger A},
  issn         = {1022-5528},
  journal      = {TOPICS IN CATALYSIS},
  keyword      = {Structure-directing agent,ZSM-5,Nucleation,Molecular dynamics,Density functional theory,SPACE GAUSSIAN PSEUDOPOTENTIALS,MOLECULAR-DYNAMICS SIMULATIONS,REACTIVE FORCE-FIELD,X-RAY-SCATTERING,SOLID-STATE NMR,MFI ZEOLITE,SI-29 NMR,HYDROTHERMAL SYNTHESIS,STRUCTURE DIRECTION,PRECURSOR SOLUTIONS,Silicalite-1,Precursors,TPA template,Zeolites},
  language     = {eng},
  number       = {9},
  pages        = {1261--1271},
  title        = {Multi-level modeling of silica-template interactions during initial stages of zeolite synthesis},
  url          = {http://dx.doi.org/10.1007/s11244-009-9275-4},
  volume       = {52},
  year         = {2009},
}

Chicago
Verstraelen, Toon, Bartomiej M Szyja, David Lesthaeghe, Reinout Declerck, Veronique Van Speybroeck, Michel Waroquier, Antonius PJ Jansen, et al. 2009. “Multi-level Modeling of Silica-template Interactions During Initial Stages of Zeolite Synthesis.” Topics in Catalysis 52 (9): 1261–1271.
APA
Verstraelen, T., Szyja, B. M., Lesthaeghe, D., Declerck, R., Van Speybroeck, V., Waroquier, M., Jansen, A. P., et al. (2009). Multi-level modeling of silica-template interactions during initial stages of zeolite synthesis. TOPICS IN CATALYSIS, 52(9), 1261–1271.
Vancouver
1.
Verstraelen T, Szyja BM, Lesthaeghe D, Declerck R, Van Speybroeck V, Waroquier M, et al. Multi-level modeling of silica-template interactions during initial stages of zeolite synthesis. TOPICS IN CATALYSIS. 2009;52(9):1261–71.
MLA
Verstraelen, Toon, Bartomiej M Szyja, David Lesthaeghe, et al. “Multi-level Modeling of Silica-template Interactions During Initial Stages of Zeolite Synthesis.” TOPICS IN CATALYSIS 52.9 (2009): 1261–1271. Print.