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, JS; Hwang, KJ; Hong, SB; No, 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
- Files in This Item:
- There are no files associated with this item.
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.