EPJ Web of Conferences
Volume 83, 2015QENS/WINS 2014 - 11th International Conference on Quasielastic Neutron Scattering and 6th International Workshop on Inelastic Neutron Spectrometers
|Number of page(s)||6|
|Published online||23 January 2015|
Rotational disorder in lithium borohydride
1 Hydrogen and Energy, Empa, Swiss Federal Laboratories for Materials Science and Research, Dübendorf, Switzerland
2 Laboratory for Neutron Scattering, Paul Scherrer Institut, Villigen, Switzerland
3 ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot, Oxon, UK
4 Inorganic Chemistry and Catalysis, Debye Institute for Nanomaterials Science, Utrecht University, The Netherlands
5 Institute of Nuclear Physics, Polish Academy of Sciences, Kraków, Poland
6 École Polytechnique Fédérale de Lausanne (EPFL), Institut des Sciences et Ingénierie Chimique, Lausanne, Switzerland
a Corresponding author: firstname.lastname@example.org
Published online: 23 January 2015
LiBH4 has been discussed as a promising hydrogen storage material and as a solid-state electrolyte in lithium-ion batteries. It contains 18.5 wt% hydrogen and undergoes a structural phase transition at 381 K which is associated with a large increase in rotational disorder of the [BH4]− anion and the increase of [Li]+ conductivity by three orders of magnitude. We investigated the [BH4]− anion dynamic in bulk LiBH4, in LiBH4-LiI solid solutions and in nano-confined LiBH4 by quasielastic neutron scattering, complemented by DFT calculations. In all cases the H-dynamics is dominated by thermally activated rotational jumps of the [BH4]− anion in the terahertz range. The addition of LiI as well as nano-confinement favours the disordered high temperature phase and lowers the phase transition below room temperatures. The results are discussed on the basis of first principles calculations and in relation to ionic conductivity of [Li]+.
© Owned by the authors, published by EDP Sciences, 2015
This is an Open Access article distributed under the terms of the Creative Commons Attribution License 4.0, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.