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

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

Research output: Contribution to journalArticle

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 Dec 1

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Zeolites
Activation energy
Molecules
Crystal structure
Potential energy functions
Ions
Noble Gases
X rays

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

Cite this

Kim, Jung Sup ; Hwang, Kae Jung ; Hong, Suk Bong ; No, Kyoung Tai. / Activation Energy for the Decapsulation of Small Molecules from A-Type Zeolites. In: Bulletin of the Korean Chemical Society. 1997 ; Vol. 18, No. 3. pp. 280-286.
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Activation Energy for the Decapsulation of Small Molecules from A-Type Zeolites. / Kim, Jung Sup; Hwang, Kae Jung; Hong, Suk Bong; No, Kyoung Tai.

In: Bulletin of the Korean Chemical Society, Vol. 18, No. 3, 01.12.1997, p. 280-286.

Research output: Contribution to journalArticle

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