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Lithium hydroxide dihydrate: A new type of icy material at elevated pressure

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.

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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.

Item Type:Article
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Tschauner, O.0000-0003-3364-8906
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.
Funding AgencyGrant Number
National Nuclear Security Administration (NNSA)DE-FC52-06NA27684
Department of Energy (DOE)DE-FG36-05GO08502
Department of Energy (DOE) Basic Energy Sciences (BES)W-31-109-Eng-38
Subject Keywords:bond lengths, chemical exchanges, hydrogen bonds, lithium compounds, molecular dynamics method
Issue or Number:4
Classification Code:PACS: 34.20.Cf, 33.15.Dj, 33.15.Fm
Record Number:CaltechAUTHORS:20110318-102539449
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:22973
Deposited By: Benjamin Perez
Deposited On:18 Mar 2011 21:59
Last Modified:09 Mar 2020 13:19

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