MIGRATION OF HYDROGEN GUEST MOLECULES THROUGH CLATHRATE CAGES.
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. Calcu...
| Main Authors: | , |
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| Language: | English |
| Published: |
2008
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| Subjects: | |
| Online Access: | http://hdl.handle.net/2429/1098 |