Abstract
We have conducted a first principles calculation of sodalite (Na8Cl2Al6Si6O24) to explore the structural properties of aluminosilicate frameworks. By isolating Al-poor and rich frameworks, with and without extra-framework ions, we show that framework interaction with extra-framework ions is not the origin of the so-called framework collapse - as previously believed. Instead, this collapse is a direct consequence of framework stresses resulting from aluminum substitution. We find that extra-framework ions play only a weak role in determining the structural configuration of sodalite - a new result that should apply to open zeolite structures in general.
Original language | English (US) |
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Pages (from-to) | 39-43 |
Number of pages | 5 |
Journal | Chemical Physics Letters |
Volume | 283 |
Issue number | 1-2 |
DOIs | |
State | Published - Jan 30 1998 |
Bibliographical note
Funding Information:This research was supported by the Minnesota Supercomputer Center, the Center for Interfacial Engineering (an NSF Engineering Research Center) and through the National Science Foundation (award EAR-9628199).