Encapsulation of H2 Molecules in Cs3Na9-A Zeolite: A Theoretical Approach
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.
Byung Tae Ahn, Hyeongtag Jeon, Bo Young Hur, Kibae Kim and Jong Wan Park
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