A Theoretical Study of Stability of Barium Exchanged Na-A type Zeolites.jpg


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

Mee Kyung Song, Hakze Chon and Mu Shik Jhon

Kyoung Tai No

Department of Chemistry, Korea Advanced Institute of Science and Technology, P.O. Box 150, Cheongryangri, Seoul 131 Korea

Department of Chemistry, Soong Sil University, Sang Do 1-1 Dong, Dong Jak Gu, Seoul Korea


Received 17 December 1987; 
accepted 3 February 1988. 
Available online 14 September 2001.

Abstract

From the geometry shown by X-ray crystallographic studies, potential energy functions suitable for energetic calculations in Ba-exchanged zeolite A, (Bax/2Na12−x−A, 1 less-than-or-equals, slantx less-than-or-equals, slant 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.


A Theoretical Study of Stability of Barium Exchanged Na-A type Zeolites.pdf