2006 APS March Meeting
Monday–Friday, March 13–17, 2006;
Baltimore, MD
Session D6: Simulating Hydrogen Storage: From Current Challenges to Future Promises
2:30 PM–5:30 PM,
Monday, March 13, 2006
Baltimore Convention Center
Room: 310
Sponsoring
Unit:
DCOMP
Chair: Shengbai Zhang, National Renewable Energy Laboratory
Abstract ID: BAPS.2006.MAR.D6.2
Abstract: D6.00002 : The~potential~of~hydrogen~storage~in~hydrate~and~graphitic~systems
3:06 PM–3:42 PM
Preview Abstract
Abstract
Author:
John Tse
(University of Saskatchewan)
Many methods have been proposed for efficient storage of molecular$^{
}$hydrogen for fuel cell applications. Recently, it was found that molecular
hydrogen can be stored in large quantity approaching the U.S. Department of
Energy goals of$^{ }$6.5{\%} mass ratio in ice clathrate under high pressure
and low temperature [1]. Attempts were made to increase the stability of the
clathrate. Unfortunately, so far the modified hydrates failed to meet the
elusive goal [2,3]. To understand the thermodynamic stability and storage
capacity, hydrogen occupancy in clathrate hydrate was examined with a
statistical$^{ }$mechanical model in conjunction with first-principles
quantum$^{ }$chemistry calculations [4]. The theoretical approach is
extended to graphitic systems [5]. It is shown that insufficiently accurate
$^{ }$carbon--H$_{2}$ interaction potentials, together with the neglect$^{
}$and incomplete treatment of the quantum effects in previous$^{
}$theoretical investigations led to incorrect conclusions for$^{ }$the
absorption capacity. A proper account of the contribution$^{ }$of quantum
effects to the free energy and the equilibrium constant$^{ }$for hydrogen
adsorption suggest that the U.S. Department of$^{ }$Energy specification can
be approached in a graphite-based physisorption$^{ }$system.
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\textit{Science} 297, 2247--2249 (2002)
[2] H. Lee, J. Lee, D.Y. Kim, J. Park, Y. Seo, H. Zeng, I.L. Moudrakovski,
C.I. Ratcliffe, J.A. Ripmeester, \textit{Nature} 434, 743-746, (2005)
[3] L.J. Florusse, C.J. Peters, J. Schoonman, K.C. Hester, C.A. Koh, S.F.
Dec, K.N. Marsh, E. D. Sloan, \textit{Science}, 306, 469 -- 471 (2004)
[4] S. Patchkovskii, J.S. Tse, \textit{Proc. Nat. Acad. Sci}., 100, 14645-14650 (2003)
[5] S. Patchkovskii, J.S. Tse, S.N. Yurchenko, L. Zhechkov, T. Heine, G.
Seifert, \textit{Proc. Nat. Acad. Sci}., 102, 10439-10444 (2005)
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2006.MAR.D6.2