A theoretical study of the stability of barium-exchanged Na-A type zeolites

Mee Kyung Song; Hakze Chon; Mu Shik Jhon; Kyoung Tai No

doi:10.1016/0304-5102(88)85075-2

A theoretical study of the stability of barium-exchanged Na-A type zeolites

Mee Kyung Song, Hakze Chon, Mu Shik Jhon, Kyoung Tai No

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

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Abstract

From the geometry shown by X-ray crystallographic studies, potential energy functions suitable for energetic calculations in Ba-exchanged zeolite A, (Ba_{x 2}Na_12-x-A, 1 ≤x ≤ 12), have been obtained by using the method of constraints. The influence of the water content and degree of Ba exchange on the stability of the framework has been investigated energetically using these potential functions. The stability of the framework decreases as the Ba content increases and as the water content decreases.

Original language	English
Pages (from-to)	73-86
Number of pages	14
Journal	Journal of Molecular Catalysis
Volume	47
Issue number	1
DOIs	https://doi.org/10.1016/0304-5102(88)85075-2
Publication status	Published - 1988 Aug 15

Bibliographical note

Funding Information:
We express appreciation for partial financial support to the Korea Research Center for Theoretical Physics and Chemistry.

All Science Journal Classification (ASJC) codes

Engineering(all)

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10.1016/0304-5102(88)85075-2

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title = "A theoretical study of the stability of barium-exchanged Na-A type zeolites",

abstract = "From the geometry shown by X-ray crystallographic studies, potential energy functions suitable for energetic calculations in Ba-exchanged zeolite A, (Ba x 2Na12-x-A, 1 ≤x ≤ 12), have been obtained by using the method of constraints. The influence of the water content and degree of Ba exchange on the stability of the framework has been investigated energetically using these potential functions. The stability of the framework decreases as the Ba content increases and as the water content decreases.",

author = "Song, {Mee Kyung} and Hakze Chon and Jhon, {Mu Shik} and No, {Kyoung Tai}",

note = "Funding Information: We express appreciation for partial financial support to the Korea Research Center for Theoretical Physics and Chemistry.",

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AU - Jhon, Mu Shik

AU - No, Kyoung Tai

N1 - Funding Information: We express appreciation for partial financial support to the Korea Research Center for Theoretical Physics and Chemistry.

PY - 1988/8/15

Y1 - 1988/8/15

N2 - From the geometry shown by X-ray crystallographic studies, potential energy functions suitable for energetic calculations in Ba-exchanged zeolite A, (Ba x 2Na12-x-A, 1 ≤x ≤ 12), have been obtained by using the method of constraints. The influence of the water content and degree of Ba exchange on the stability of the framework has been investigated energetically using these potential functions. The stability of the framework decreases as the Ba content increases and as the water content decreases.

AB - From the geometry shown by X-ray crystallographic studies, potential energy functions suitable for energetic calculations in Ba-exchanged zeolite A, (Ba x 2Na12-x-A, 1 ≤x ≤ 12), have been obtained by using the method of constraints. The influence of the water content and degree of Ba exchange on the stability of the framework has been investigated energetically using these potential functions. The stability of the framework decreases as the Ba content increases and as the water content decreases.

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A theoretical study of the stability of barium-exchanged Na-A type zeolites

Abstract

Bibliographical note

All Science Journal Classification (ASJC) codes

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