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

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Abstract:

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.

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Periodical:

Solid State Phenomena (Volumes 124-126)

Pages:

1657-1660

DOI:

https://doi.org/10.4028/www.scientific.net/SSP.124-126.1657

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Online since:

June 2007

Authors:

Mee Kyung Song, Jung Sup Kim, Kyoung Tai No

Keywords:

Cs3Na9-A Zeolite, Encapsulation, Fermi-Dirac Statistics, H2</sub Etching, α- to α-Cage Transmission

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© 2007 Trans Tech Publications Ltd. All Rights Reserved

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References

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