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Modeling of Silicon Substitution in SAPO-5 and SAPO-34 Molecular Sieves
Abstract
We investigate the energetics of Si island formation in Si-substituted aluminophosphate molecular sieves. Lattice energy calculations confirm the stability of clusters (or islands) comprising Si−O−Si bridges within both SAPO-5 and SAPO-34. The influence of the framework topology is apparent in larger islands containing eight Si atoms, where effects of second-neighbor T shells become operative; the formation of the larger island is calculated to be energetically more favorable in SAPO-5 compared with SAPO-34 as observed experimentally. Estimates of deprotonation energies indicate greater acidity at the edges of islands and a correlation between acidity and island size, indicating that the acidity of these systems is directly related to the concentration of Si islands.
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Cites
MARTENS, J. (1990) · Journal of Catalysis · doi:10.1016/0021-9517(90)90068-u · Cited by 193
Cited by
The General Utility Lattice Program ( GULP )
Gale, J. D., & Rohl, A. L. (2003) · Molecular Simulation · doi:10.1080/0892702031000104887 · Cited by 2,265
Unraveling the Reaction Mechanisms Governing Methanol‐to‐Olefins Catalysis by Theory and Experiment
Hemelsoet, K., Van der Mynsbrugge, J., De Wispelaere, K., Waroquier, M., & Van Speybroeck, V. (2013) · ChemPhysChem · doi:10.1002/cphc.201201023 · Cited by 270
Metadata
- Authors
- Sastre, G., Lewis, D. W., & Catlow, C. R. A.
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 1997-07-01
- Volume
- 101
- Issue
- 27
- Pages
- 5249-5262
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W2019208067
- Cited by
- 195
- References
- 1
- FWCI
- 1.54
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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