NDLI: Adjusting framework ionicity to favour crystallisation of zeolites with strained structural units. Periodic quantum chemical studies

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Adjusting framework ionicity to favour crystallisation of zeolites with strained structural units. Periodic quantum chemical studies

Content Provider	Royal Society of Chemistry (RSC)
Author	Martínez-Morales, Evangelina Zicovich-Wilson, Claudio M.
Copyright Year	2011
Abstract	Porosity in silicates is reached against the thermodynamic trend that favours the formation of the most dense phases. Porous silica materials, like Si-zeolites, are, therefore, metastable systems that take and keep their shape upon crystallisation and further calcination owing to a compromise between rigidity and flexibility of the various structural units. It is shown that, in the synthesis of porous silicates, one of the key effects that drive crystallisation is the framework ionicity in the as-made phase. This favours the formation of structural units which in the pure silica form are remarkably strained and barely stable. In this Perspective article, we employ ab initio quantum chemical results to analyse the influence of the polarisation of T–O bonds and, therefore, framework ionicity, in the synthesis of two types of zeolites: frameworks with cations more electropositive than Si and pure silica materials crystallised in the fluoride medium. It is shown that the enhancement of the structural flexibility driven by electronic effects in these cases favours the formation of structures with strained sub-units that in other synthesis conditions could not be reached.
Starting Page	868
Ending Page	878
Page Count	11
File Format	HTM / HTML PDF
ISSN	20444753
Volume Number	1
Issue Number	6
Journal	Catalysis Science & Technology
DOI	10.1039/c1cy00010a
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Fluorine Quantum mechanics Calcination Electronegativity Silicon dioxide Metastability
Content Type	Text
Resource Type	Article
Subject	Catalysis

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