Title: Multi-level Modeling of Silica-Template Interactions During Initial Stages of Zeolite Synthesis
Authors: Verstraelen, Toon ×
Szyja, Bartomiej M
Lesthaeghe, David
Declerck, Reinout
Van Speybroeck, Veronique
Waroquier, Michel
Jansen, Antonius P. J
Aerts, Alexander
Follens, Lana R. A
Martens, Johan
Kirschhock, Christine
van Santen, Rutger A #
Issue Date: Aug-2009
Publisher: Baltzer Science Publishers
Series Title: Topics in Catalysis vol:52 issue:9 pages: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.
ISSN: 1022-5528
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Centre for Surface Chemistry and Catalysis
× corresponding author
# (joint) last author

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