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
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
复制标题
DOI：
10.1021/cm303528u
复制
发表时间：
2013-02-12
影响因子：
8.6
通讯作者：
Proserpio, Davide M.
中科院分区：
文献类型：
--
作者：
Blatov, Vladislav A.;Ilyushin, Gregory D.;Proserpio, Davide M.
在试图解释为何有如此多假设的沸石但被观测到的却很少时，提出了一种将沸石型骨架组装为天然构建单元（最小的笼）和/或基本环（最小的窗口）堆积的模型。堆积单元没有共同的T原子，因此该模型考虑了T⁴⁺(OH)₄或[T³⁺(OH)₄]⁻络合基团缩聚形成寡聚的TnOm(OH)ₖ单元、脱去水分子并形成T - O - T桥的过程。对所有沸石矿物以及大多数合成沸石型骨架（占已知的201种中的163种）进行了堆积建模。结果表明，骨架外阳离子可对堆积单元起到模板的作用。将该模型应用于1220种假设的沸石表明，只有一小部分可以解释为单元的堆积，这表明一种可能的可行性排序，或许有助于解开沸石难题。
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.