Journal
CHEMICAL PHYSICS LETTERS
Volume 525-26, Issue -, Pages 13-18Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2011.12.036
Keywords
-
Funding
- US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences
Ask authors/readers for more resources
First principles electronic structure calculations of the pentagonal dodecahedron (H2O)(20) (D-cage) and tetrakaidecahedron (H2O)(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. 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 scenarios for the stabilization of these coated clathrate hydrates and the potential enhancement of their hydrogen storage capacity. (C) 2011 Elsevier B. V. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available