A density functional study of sodalite: A new view on an old system

Kendall T. Thomson; Renata M. Wentzcovitch; Alon McCormick; H. T. Davis

doi:10.1016/S0009-2614(97)01342-0

A density functional study of sodalite: A new view on an old system

Kendall T. Thomson
, Renata M. Wentzcovitch
, Alon McCormick
, H. T. Davis

Research output: Contribution to journal › Article › peer-review

15 Scopus citations

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)
Pages (from-to)	39-43
Number of pages	5
Journal	Chemical Physics Letters
Volume	283
Issue number	1-2
DOIs	https://doi.org/10.1016/S0009-2614(97)01342-0
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).

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10.1016/S0009-2614(97)01342-0

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title = "A density functional study of sodalite: A new view on an old system",

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.",

author = "Thomson, \{Kendall T.\} and Wentzcovitch, \{Renata M.\} and Alon McCormick and Davis, \{H. T.\}",

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). ",

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doi = "10.1016/S0009-2614(97)01342-0",

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T2 - A new view on an old system

AU - Thomson, Kendall T.

AU - Wentzcovitch, Renata M.

AU - McCormick, Alon

AU - Davis, H. T.

N1 - 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).

PY - 1998/1/30

Y1 - 1998/1/30

N2 - 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.

AB - 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.

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A density functional study of sodalite: A new view on an old system

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