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International Conference on Gas Hydrates (ICGH) (6th : 2008)

MIGRATION OF HYDROGEN GUEST MOLECULES THROUGH CLATHRATE CAGES. Alavi, Saman; Ripmeester, John A.

Abstract

Electronic structure calculations are performed to determine the barriers to migration of molecular hydrogen in clathrate cages. The barriers are used in a chemical reaction rate expression to determine the rate of H2 migration and the diffusion coefficient for the hydrogen guest molecules. Calculations are performed for migration of hydrogen guests through pentagonal and hexagonal clathrate cage faces. Cage faces where the water molecules obey the water rules and cage faces with Bjerrum L and D defects are considered. The migration barriers were calculated to be ≈25 kcal/mol from the pentagonal faces and between 5 to 6 kcal/mol for the hexagonal faces, depending on the orientation of the hydrogen molecule.

Item Metadata

Title
MIGRATION OF HYDROGEN GUEST MOLECULES THROUGH CLATHRATE CAGES.
Creator
Alavi, Saman; Ripmeester, John A.
Contributor
University of British Columbia. Department of Chemical and Biological Engineering; International Conference on Gas Hydrates (6th : 2008 : Vancouver, B.C.)
Date Issued
2008-07
Description
Electronic structure calculations are performed to determine the barriers to migration of molecular hydrogen in clathrate cages. The barriers are used in a chemical reaction rate expression to determine the rate of H2 migration and the diffusion coefficient for the hydrogen guest molecules. Calculations are performed for migration of hydrogen guests through pentagonal and hexagonal clathrate cage faces. Cage faces where the water molecules obey the water rules and cage faces with Bjerrum L and D defects are considered. The migration barriers were calculated to be ≈25 kcal/mol from the pentagonal faces and between 5 to 6 kcal/mol for the hexagonal faces, depending on the orientation of the hydrogen molecule.
Extent
294235 bytes
Subject
Gas hydrates; Hydrogen storage; Hydrogen migration kinetics
Genre
Conference Paper
Type
Text
File Format
application/pdf
Language
eng
Date Available
2008-07-23
Provider
Vancouver : University of British Columbia Library
Rights
Attribution-NonCommercial-NoDerivatives 4.0 International
DOI
10.14288/1.0041006
URI
http://hdl.handle.net/2429/1098
Affiliation
Non UBC
Citation
Alavi, Saman; Ripmeester, John A. 2008. MIGRATION OF HYDROGEN GUEST MOLECULES THROUGH CLATHRATE CAGES. Proceedings of the 6th International Conference on Gas Hydrates (ICGH 2008), Vancouver, British Columbia, CANADA, July 6-10, 2008.
Peer Review Status
Unreviewed
Rights URI
http://creativecommons.org/licenses/by-nc-nd/4.0/
Aggregated Source Repository
DSpace

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Attribution-NonCommercial-NoDerivatives 4.0 International