Current time in Korea 20:00 Oct 18 (Wed) Year 2017 KCS KCS Publications
KCS Publications
My Journal Log In Register
HOME > Search > Browsing(BKCS) > Archives

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 

Activation Energy for the Decapsulation of Small Molecules from A-Type Zeolites
Jung Sup Kim, Kae Jung Hwang, Suk Bong Hong, Kyoung Tai No
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.
280 - 286
Full Text