Journal
CHEMISTRY OF MATERIALS
Volume 25, Issue 3, Pages 412-424Publisher
AMER CHEMICAL SOC
DOI: 10.1021/cm303528u
Keywords
zeolites; hypothetical zeolites; self-assembly; computation methods; tilings
Funding
- Russian Foundation for Basic Research [12-02-00493]
- Cariplo Foundation & Landau Network - Centro Volta (Como - Italy)
- Landau Network - Centro Volta (Como - Italy)
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In the attempt to explain why there are so many hypothetical zeolites and so few observed, a model of assembling zeolite-type frameworks as a packing of natural building units (smallest cages) and/or essential rings (smallest windows) is proposed. The packing units have no common T atoms, hence the model takes into account the process of polycondensation of T4+(OH)(4) or [T3+(OH)(4)](-) complex groups resulting in oligomeric TnOm(OH)(k) units, eliminating water molecules, and forming T-O-T bridges. The packings were modeled for all zeolite minerals and most of the synthetic zeolite-type frameworks accounting for 163 zeolites of the 201 known. It is shown that the extra-framework cations can play a role of templates for the packing units. Application of the model to 1220 hypothetical zeolites shows that only a small set could be explained as packing of tiles, suggesting a possible ranking of feasibility that may help to unravel the zeolite conundrum.
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