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

Mee Kyung Song; Jung Sup Kim; Kyoung Tai No

doi:10.4028/3-908451-31-0.1657

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 proceeding › Conference contribution

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 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 language	English
Title of host publication	Advances in Nanomaterials and Processing - IUMRS - ICA - 2006 International Conference in Asia
Publisher	Trans Tech Publications Ltd
Pages	1657-1660
Number of pages	4
Edition	PART 2
ISBN (Print)	3908451310, 9783908451310
DOIs	https://doi.org/10.4028/3-908451-31-0.1657
Publication status	Published - 2007
Event	IUMRS International Conference in Asia 2006, IUMRS-ICA 2006 - Jeju, Korea, Republic of Duration: 2006 Sept 10 → 2006 Sept 14

Publication series

Name	Solid State Phenomena
Number	PART 2
Volume	124-126
ISSN (Print)	1012-0394

Other

Other	IUMRS International Conference in Asia 2006, IUMRS-ICA 2006
Country/Territory	Korea, Republic of
City	Jeju
Period	06/9/10 → 06/9/14

All Science Journal Classification (ASJC) codes

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

Access to Document

10.4028/3-908451-31-0.1657

Cite this

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title = "Encapsulation of H2 molecules in Cs3Na9-A zeolite: A theoretical approach",

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 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.",

author = "Song, {Mee Kyung} and Kim, {Jung Sup} and No, {Kyoung Tai}",

year = "2007",

doi = "10.4028/3-908451-31-0.1657",

language = "English",

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series = "Solid State Phenomena",

publisher = "Trans Tech Publications Ltd",

number = "PART 2",

pages = "1657--1660",

booktitle = "Advances in Nanomaterials and Processing - IUMRS - ICA - 2006 International Conference in Asia",

edition = "PART 2",

note = "IUMRS International Conference in Asia 2006, IUMRS-ICA 2006 ; Conference date: 10-09-2006 Through 14-09-2006",

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Song, MK, Kim, JS & No, KT 2007, Encapsulation of H₂ molecules in Cs₃Na₉-A zeolite: A theoretical approach. in Advances in Nanomaterials and Processing - IUMRS - ICA - 2006 International Conference in Asia. PART 2 edn, Solid State Phenomena, no. PART 2, vol. 124-126, Trans Tech Publications Ltd, pp. 1657-1660, IUMRS International Conference in Asia 2006, IUMRS-ICA 2006, Jeju, Korea, Republic of, 06/9/10. https://doi.org/10.4028/3-908451-31-0.1657

Encapsulation of H₂ molecules in Cs₃Na₉-A zeolite: A theoretical approach. / Song, Mee Kyung; Kim, Jung Sup; No, Kyoung Tai.
Advances in Nanomaterials and Processing - IUMRS - ICA - 2006 International Conference in Asia. PART 2. ed. Trans Tech Publications Ltd, 2007. p. 1657-1660 (Solid State Phenomena; Vol. 124-126, No. PART 2).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

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N2 - 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.

AB - 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.

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