Tschauner, O. and Kiefer, B. and Nicol, M. and Sinogeikin, S. and Kumar, R. and Cornelius, A. (2011) Lithium hydroxide dihydrate: A new type of icy material at elevated pressure. Journal of Chemical Physics, 134 (4). Art. No. 044526. ISSN 0021-9606 http://resolver.caltech.edu/CaltechAUTHORS:20110318-102539449
- Published Version
See Usage Policy.
Use this Persistent URL to link to this item: http://resolver.caltech.edu/CaltechAUTHORS:20110318-102539449
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.|
|Subject Keywords:||bond lengths, chemical exchanges, hydrogen bonds, lithium compounds, molecular dynamics method|
|Classification Code:||PACS: 34.20.Cf, 33.15.Dj, 33.15.Fm|
|Usage Policy:||No commercial reproduction, distribution, display or performance rights in this work are provided.|
|Deposited By:||Benjamin Perez|
|Deposited On:||18 Mar 2011 21:59|
|Last Modified:||26 Dec 2012 13:05|
Repository Staff Only: item control page