Enhancement of Hydrogen Storage Capacity in Hydrate Lattices
Journal Article
·
· Chemical Physics Letters
First principles electronic structure calculations of the gas phase pentagonal dodecahedron (H2O)20 (D-cage) and tetrakaidecahedron (H2O)24 (T-cage), which are building blocks of structure I (sI) hydrate lattice, suggest that these can accommodate up to a maximum of 5 and 7 guest hydrogen molecules, respectively. For the pure hydrogen hydrate, Born-Oppenheimer Molecular Dynamics (BOMD) simulations of periodic (sI) hydrate lattices indicate that the guest molecules are released into the vapor phase via the hexagonal phases of the larger T-cages. An additional mechanism for the migration between neighboring D- and T-cages was found to occur through a shared pentagonal face via the breaking and reforming of a hydrogen bond. This molecular mechanism is also found for the expulsion of a CH4 molecule from the D-cage. The presence of methane in the larger T-cages was found to block this release, therefore suggesting possible scenarios for the stabilization of these mixed guest clathrate hydrates and the potential enhancement of their hydrogen storage capacity.
- Research Organization:
- Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 1035731
- Report Number(s):
- PNNL-SA-83751; KC0301020
- Journal Information:
- Chemical Physics Letters, Journal Name: Chemical Physics Letters Vol. 525-526; ISSN CHPLBC; ISSN 0009-2614
- Country of Publication:
- United States
- Language:
- English
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