The Zeolite Conundrum : Why Are There so Many Hypothetical Zeolites and so Few Observed? A Possible Answer from the Zeolite-Type Frameworks Perceived As Packings of Tiles
Articolo
Data di Pubblicazione:
2013
Citazione:
The Zeolite Conundrum : Why Are There so Many Hypothetical Zeolites and so Few Observed? A Possible Answer from the Zeolite-Type Frameworks Perceived As Packings of Tiles / V.A. Blatov, G.D. Ilyushin, D.M. Proserpio. - In: CHEMISTRY OF MATERIALS. - ISSN 0897-4756. - 25:3(2013 Feb), pp. 412-424. [10.1021/cm303528u]
Abstract:
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.
Tipologia IRIS:
01 - Articolo su periodico
Keywords:
zeolites ; hypothetical zeolites ; self-assembly ; computation methods ; tilings
Elenco autori:
V.A. Blatov, G.D. Ilyushin, D.M. Proserpio
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