A new theoretical approach to the encapsulation of small molecules in zeolites

Mee Kyung Song, Jung Sup Kim, Kyoung Tai No

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)


We present a new theoretical method to study the encapsulation of small molecules such as H 2 , O 2 , N 2 , Ar and CH 4 in the Cs 3 Na 9 -A zeolite. To study the properties of encapsulated molecules, we used the Fermi-Dirac like statistics. The density of states, the distribution function, average binding energy and the average activation energy of encapsulated molecules are calculated. As the number of encapsulated molecules in zeolite cavities increases, the higher energy states in the cavities are gradually filled and, consequently, the activation energy for decapsulation is lowered. We also calculated the fraction of molecules with higher energy than their activation energy, revealing that the activation energy for decapsulation depends not only on the temperature but also on the number of the encapsulated molecules.

Original languageEnglish
Pages (from-to)5696-5700
Number of pages5
JournalApplied Surface Science
Issue number13 SPEC. ISS.
Publication statusPublished - 2007 Apr 30

Bibliographical note

Funding Information:
This work was performed for the Hydrogen Energy R&D Center, one of the 21st Century Frontier R&D Program financed by the Ministry of Science and Technology of Korea.

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Condensed Matter Physics
  • Physics and Astronomy(all)
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films


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