Activation Energy for the Decapsulation of Small Molecules from A-Type Zeolites

Jung Sup Kim, Kae Jung Hwang, Suk Bong Hong, Kyoung Tai No

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3 Citations (Scopus)

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 decapsulation 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.

Original languageEnglish
Pages (from-to)280-286
Number of pages7
JournalBulletin of the Korean Chemical Society
Volume18
Issue number3
Publication statusPublished - 1997

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

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