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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 18, Number 3
BKCSDE 18(3)
March 20, 1997 

 
Title
Activation Energy for the Decapsulation of Small Molecules from A-Type Zeolites
Author
Jung Sup Kim, Kae Jung Hwang, Suk Bong Hong, Kyoung Tai No
Keywords
Abstract
Potential energy function sets for some ion-exchanged A-type zeolites, K-A and Rb11Na1-A, were determined by introducing the X-ray crystal structures as constraints. The potential functions reproduced well the X-ray crystal structures of the monovalent ion-exchanged zeolites. The activation energies for the en- or de-capsulation of small molecules (H2, O2, N2, and CH4) and inert gases from the α-cage of model zeolites (Na-A, K-A, Rb11Na1-A, and Cs3Na9-A) were obtained by the molecular mechanical calculations. The calculated activation energies agreed well with experimental results.
Page
280 - 286
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