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

Title
Activation Energy for the Decapsulation of Small Molecules from A-Type Zeolites
Authors
Kim, JSHwang, KJHong, SBNo, KT
Date Issued
1997-03-20
Publisher
Korean Chemical Society
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 (H-2, O-2, N-2, and CH4) and inert gases from the alpha-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.
Keywords
TEMPERATURE-PROGRAMMED DIFFUSION; LATTICE VIBRATIONAL CALCULATION; MONTE-CARLO CALCULATIONS; TO-CAGE DIFFUSION; SODIUM Y-ZEOLITE; CRYSTAL-STRUCTURES; HYDROGEN ENCAPSULATION; COMPUTER-SIMULATIONS; DYNAMICS SIMULATION; GAS-ADSORPTION
URI
https://oasis.postech.ac.kr/handle/2014.oak/27679
ISSN
0253-2964
Article Type
Article
Citation
BULLETIN OF THE KOREAN CHEMICAL SOCIETY, vol. 18, no. 3, page. 280 - 286, 1997-03-20
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홍석봉HONG, SUK BONG
Div of Environmental Science & Enginrg
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