Encapsulation of H2 Molecules in Cs3Na9-A Zeolite: A Theoretical Approach

Abstract:

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A theoretical method to study the encapsulation of H2 molecules in the cavities of Cs3Na9-A zeolite has been proposed. To study the properties of encapsulated H2 molecules, a Fermi-Dirac like statistics has been introduced. The average binding energy per H2 is obtained as a function of the number of molecules and temperature. The average activation energy is also calculated from the minimum energy path for the α- to α-cage transmission and the average binding energy. The fraction with higher energy than its activation energy has been calculated and revealed that the activation energy for the en- and decapsulation of H2 molecules depends not only on the temperature but also on the number of the encapsulated molecules.

Info:

Periodical:

Solid State Phenomena (Volumes 124-126)

Edited by:

Byung Tae Ahn, Hyeongtag Jeon, Bo Young Hur, Kibae Kim and Jong Wan Park

Pages:

1657-1660

DOI:

10.4028/www.scientific.net/SSP.124-126.1657

Citation:

M. K. Song et al., "Encapsulation of H2 Molecules in Cs3Na9-A Zeolite: A Theoretical Approach", Solid State Phenomena, Vols. 124-126, pp. 1657-1660, 2007

Online since:

June 2007

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Price:

$35.00

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