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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Hypothetical binodal zeolitic frameworks
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Hypothetical binodal zeolitic frameworks

机译：假想的双齿沸石骨架

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摘要

Hypothetical binodal zeolitic structures (structures containing two kinds of tetrahedral sites) were systematically enumerated using tiling theory and characterized by computational chemistry methods. Each of the 109 refineable topologies based on 'simple tilings' was converted into a silica polymorph and its energy minimized using the GULP program with the Sanders-Catlow silica potential. Optimized structural parameters, framework energies relative to α-quartz and volumes accessible to sorption have been calculated. Eleven of the 30 known binodal topologies listed in the Atlas of Zeolite Framework Types were found, leaving 98 topologies that were unknown previously. The chemical feasibility of each structure as a zeolite was evaluated by means of a feasibility factor derived from the correlation between lattice energy and framework density. Structures are divided into 15 families, based on common structural features. Many 'feasible' structures contain only small pores. Several very open structures were also enumerated, although they contain three-membered rings which are thermodynamically dis-favoured and not found in conventional zeolites. We believe that such topologies may be realizable as framework materials, but with different elemental compositions to those normally associated with zeolites.
机译：使用平铺理论系统地枚举了假想的二元体沸石结构（包含两种四面体位点的结构），并通过计算化学方法对其进行了表征。基于“简单平铺”的109种可精炼拓扑中的每一种都被转换为二氧化硅多晶型物，并使用具有Sanders-Catlow二氧化硅电势的GULP程序将其能量最小化。已计算出优化的结构参数，相对于α石英的骨架能量以及可吸收的体积。找到了“沸石框架类型地图集”中列出的30种已知双脚架拓扑中的11种，剩下了98种以前未知的拓扑。通过从晶格能量与骨架密度之间的相关关系得出的可行性因子，评估了每种结构作为沸石的化学可行性。根据共同的结构特征，结构分为15个族。许多“可行的”结构仅包含小孔。还列举了几个非常开放的结构，尽管它们包含三元环，这些环在热力学上是不利的，并且在常规沸石中没有发现。我们认为，此类拓扑可以实现为框架材料，但是元素组成与通常与沸石相关的元素组成不同。

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