Energy of transition from alpha-quartz for all regular zeolite frameworks calculated explicitly with periodic density functional method

IF 4.7 3区材料科学 Q1 CHEMISTRY, APPLIED

Microporous and Mesoporous Materials Pub Date : 2025-10-04 DOI:10.1016/j.micromeso.2025.113873

Stoyan P. Gramatikov, Georgi N. Vayssilov

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Abstract

As an unambiguous measure for the stability of the zeolite frameworks, the present work reports the values of the energy of transition from alpha-quartz for all 245 regular zeolite frameworks using explicitly periodic density functional calculations. The calculations are performed for completely silica structures. The calculated energy values fit very well to the available experimental data for the enthalpies of transition of the structures with lower stability, while for more stable frameworks the deviations are larger. Considering all studied zeolite frameworks, one cannot observe correlation between the stability of the structure and its framework density, but for silica zeolites there is a rough trend that a decrease of the framework density by 1.0 T atom per 1000 Å³, may be interpreted as increase of the energy of transition of the corresponding silicate zeolite framework by about 1.0 ± 0.3 kJ/mol per T atom. The reported results may be useful as a measure of the relative stability of the zeolite framework, which is important for their synthesis, transformations, treatments and applications.

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用周期密度泛函方法显式计算了所有规则沸石骨架从α -石英的转变能

作为沸石框架稳定性的明确测量，本工作报告了所有245个规则沸石框架的α -石英转变能量的值，使用明确的周期密度泛函计算。计算是对全硅结构进行的。对于稳定性较低的结构，计算得到的能量值与现有的实验数据吻合较好，而对于稳定性较好的结构，计算得到的能量值偏差较大。考虑到所有研究的沸石骨架，我们无法观察到结构稳定性与其骨架密度之间的相关性，但对于硅沸石来说，有一个大致的趋势，即每1000个T原子的骨架密度降低1.0 T原子Å3，可以解释为对应的硅酸盐沸石骨架的跃迁能每T原子增加约1.0±0.3 kJ/mol。所报道的结果可能有助于衡量沸石骨架的相对稳定性，这对它们的合成、转化、处理和应用具有重要意义。

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来源期刊

Microporous and Mesoporous Materials 化学-材料科学：综合

CiteScore

10.70

自引率

5.80%

发文量

649

审稿时长

26 days

期刊介绍： Microporous and Mesoporous Materials covers novel and significant aspects of porous solids classified as either microporous (pore size up to 2 nm) or mesoporous (pore size 2 to 50 nm). The porosity should have a specific impact on the material properties or application. Typical examples are zeolites and zeolite-like materials, pillared materials, clathrasils and clathrates, carbon molecular sieves, ordered mesoporous materials, organic/inorganic porous hybrid materials, or porous metal oxides. Both natural and synthetic porous materials are within the scope of the journal. Topics which are particularly of interest include: All aspects of natural microporous and mesoporous solids The synthesis of crystalline or amorphous porous materials The physico-chemical characterization of microporous and mesoporous solids, especially spectroscopic and microscopic The modification of microporous and mesoporous solids, for example by ion exchange or solid-state reactions All topics related to diffusion of mobile species in the pores of microporous and mesoporous materials Adsorption (and other separation techniques) using microporous or mesoporous adsorbents Catalysis by microporous and mesoporous materials Host/guest interactions Theoretical chemistry and modelling of host/guest interactions All topics related to the application of microporous and mesoporous materials in industrial catalysis, separation technology, environmental protection, electrochemistry, membranes, sensors, optical devices, etc.