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

(2009) TOPICS IN CATALYSIS. 52(9). p.1261-1271
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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.
Keywords
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

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Citation

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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.
@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},
  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},
}

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