Published January 28, 2011
| Published
Journal Article
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Lithium hydroxide dihydrate: A new type of icy material at elevated pressure
Abstract
We show that, in addition to the known monohydrate, LiOH forms a dihydrate at elevated pressure. The dihydrate involves a large number of H-bonds establishing chains along the <001> direction. In addition, the energy surface exhibits a saddle point for proton locations along certain O interatomic distances, a feature characteristic for superprotonic conductors. However, MD simulations indicate that LiOH·2H_2O is not a superprotonic conductor and suggest the relevant interpolyhedral O–O distances being too large to allow for proton transfer between neighboring Li-coordinated polyhedra at least on the time scale of the MD-simulations.
Additional Information
© 2011 American Institute of Physics. Received 19 August 2010; accepted 29 December 2010; published online 28 January 2011. This work was supported through the NNSA Cooperative Agreement DE-FC52–06NA27684 and Department of Energy (DOE) Award DE-FG36–05GO08502 for hydrogen fuel cells and storage technology. Use of the HPCAT facility was supported by DOE-BES, DOE-NNSA, National Science Foundation (NSF), DOD-TACOM, and the W.M. Keck Foundation. APS is supported by DOE-BES under Contract No. W-31–109-Eng-38.Attached Files
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Additional details
- Eprint ID
- 22973
- Resolver ID
- CaltechAUTHORS:20110318-102539449
- DE-FC52-06NA27684
- National Nuclear Security Administration (NNSA)
- DE-FG36-05GO08502
- Department of Energy (DOE)
- W-31-109-Eng-38
- Department of Energy (DOE) Basic Energy Sciences (BES)
- Created
-
2011-03-18Created from EPrint's datestamp field
- Updated
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2021-11-09Created from EPrint's last_modified field