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

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 languageEnglish
Title of host publicationAdvances in Nanomaterials and Processing - IUMRS - ICA - 2006 International Conference in Asia
PublisherTrans Tech Publications Ltd
Pages1657-1660
Number of pages4
Volume124-126
EditionPART 2
ISBN (Print)3908451310, 9783908451310
Publication statusPublished - 2007 Jan 1
EventIUMRS International Conference in Asia 2006, IUMRS-ICA 2006 - Jeju, Korea, Republic of
Duration: 2006 Sep 102006 Sep 14

Publication series

NameSolid State Phenomena
NumberPART 2
Volume124-126
ISSN (Print)1012-0394

Other

OtherIUMRS International Conference in Asia 2006, IUMRS-ICA 2006
CountryKorea, Republic of
CityJeju
Period06/9/1006/9/14

Fingerprint

Zeolites
Encapsulation
Molecules
Activation energy
molecules
activation energy
Binding energy
binding energy
Fermi-Dirac statistics
Statistics
Temperature
cavities
temperature
energy

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Physics and Astronomy (miscellaneous)
  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Song, M. K., Kim, J. S., & No, K. T. (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 ed., Vol. 124-126, pp. 1657-1660). (Solid State Phenomena; Vol. 124-126, No. PART 2). Trans Tech Publications Ltd.
Song, Mee Kyung ; Kim, Jung Sup ; No, Kyoung Tai. / Encapsulation of H2 molecules in Cs3Na9-A zeolite : A theoretical approach. Advances in Nanomaterials and Processing - IUMRS - ICA - 2006 International Conference in Asia. Vol. 124-126 PART 2. ed. Trans Tech Publications Ltd, 2007. pp. 1657-1660 (Solid State Phenomena; PART 2).
@inproceedings{2f5e6729d20f43e8ac0577edd66f7e8c,
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",
month = "1",
day = "1",
language = "English",
isbn = "3908451310",
volume = "124-126",
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",

}

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, vol. 124-126, 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.

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. Vol. 124-126 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 proceedingConference contribution

TY - GEN

T1 - Encapsulation of H2 molecules in Cs3Na9-A zeolite

T2 - A theoretical approach

AU - Song, Mee Kyung

AU - Kim, Jung Sup

AU - No, Kyoung Tai

PY - 2007/1/1

Y1 - 2007/1/1

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.

UR - http://www.scopus.com/inward/record.url?scp=38549102757&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=38549102757&partnerID=8YFLogxK

M3 - Conference contribution

SN - 3908451310

SN - 9783908451310

VL - 124-126

T3 - Solid State Phenomena

SP - 1657

EP - 1660

BT - Advances in Nanomaterials and Processing - IUMRS - ICA - 2006 International Conference in Asia

PB - Trans Tech Publications Ltd

ER -

Song MK, Kim JS, No KT. 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 ed. Vol. 124-126. Trans Tech Publications Ltd. 2007. p. 1657-1660. (Solid State Phenomena; PART 2).