Encapsulation of H2 molecules in Cs3Na9-A zeolite: A theoretical approach

Mee Kyung Song, Jung Sup Kim, Kyoung Tai No

Research output: Chapter in Book/Report/Conference proceedingConference contribution


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 a- to a-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.

Original languageEnglish
Title of host publicationAdvances in Nanomaterials and Processing - IUMRS - ICA - 2006 International Conference in Asia
PublisherTrans Tech Publications Ltd
Number of pages4
EditionPART 2
ISBN (Print)3908451310, 9783908451310
Publication statusPublished - 2007
EventIUMRS International Conference in Asia 2006, IUMRS-ICA 2006 - Jeju, Korea, Republic of
Duration: 2006 Sept 102006 Sept 14

Publication series

NameSolid State Phenomena
NumberPART 2
ISSN (Print)1012-0394


OtherIUMRS International Conference in Asia 2006, IUMRS-ICA 2006
Country/TerritoryKorea, Republic of

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics
  • Materials Science(all)
  • Condensed Matter Physics


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