Environmental Engineering Reference
In-Depth Information
Region I
4
Region II
Region III
3
2
0 1 2 3 4 5 6
Concentration of THF (mol%)
: H
2
: THF
Region I
Region II
Region III
5
12
5
5
12
6
4
5
12
6
4
FIGURE 7.9
H
2
gas content as a function of THF concentration, and a schematic diagram of H
2
dis-
tribution in the cages of THF+H
2
hydrate. (H
2
gas content is calculated from g of H
2
per g of hydrate,
and expressed as wt%.) In region III, H
2
molecules are only stored in small cages, while in region II,
both small and large cages can store H
2
molecules. At the highly dilute THF concentrations of region I,
H
2
molecules can still be stored in both cages, but extreme pressures (∼2 kbar) are required to form the
hydrates. Pure H
2
clathrate (2H
2
)
2
·(4H
2
)·17H
2
O would have a 5.002 wt% H2 content.
Source
: Reproduced
with permission from Lee et al. [50]. (See color insert.)
computational study based on first principles electronic structure calcula-
tions of the pentagonal dodecahedron, (H
2
O)
20
, (D-cage) and tetrakaideca-
hedron, (H
2
O)
24
, (T-cage) 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 [54]. 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 faces of the larger T-cages. The presence of methane
in the larger T-cages was found to block this release, therefore suggesting
possible means for stabilizing these coated clathrate hydrates and the poten-
tial enhancement of their hydrogen storage capacity.
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