Rotational disorder in lithium borohydride

Arndt Remhof*, Yigang Yan, Jan Peter Embs, Victoria Garcia Sakai, Angeloclaudio Nale, Petra de Jongh, Zbigniew Lodziana, Andreas Zuettel

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademicpeer-review

Abstract

LiBH4 has been discussed as a promising hydrogen storage material and as a solid-state electrolyte in lithiumion batteries. It contains 18.5 wt% hydrogen and undergoes a structural phase transition at 381K 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](+).

Original languageEnglish
Title of host publicationQENS/WINS 2014 - 11TH INTERNATIONAL CONFERENCE ON QUASIELASTIC NEUTRON SCATTERING AND 6TH INTERNATIONAL WORKSHOP ON INELASTIC NEUTRON SPECTROMETERS
EditorsB Frick, MM Koza, M Boehm, H Mutka
PublisherE D P SCIENCES
Number of pages6
DOIs
Publication statusPublished - 2015
Event11th International Conference on Quasielastic Neutron Scattering / 6th International Workshop on Inelastic Neutron Spectrometers (QENS/WINS) - Autrans, France
Duration: 11 May 201416 May 2014

Publication series

NameEPJ Web of Conferences
PublisherE D P SCIENCES
Volume83
ISSN (Print)2100-014X

Conference

Conference11th International Conference on Quasielastic Neutron Scattering / 6th International Workshop on Inelastic Neutron Spectrometers (QENS/WINS)
Country/TerritoryFrance
Period11/05/1416/05/14

Keywords

  • ELASTIC NEUTRON-SCATTERING
  • HYDROGEN STORAGE
  • TETRAHYDROBORATE ANIONS
  • CARBON SCAFFOLDS
  • LIBH4
  • DYNAMICS
  • MOTION
  • SPECTROMETER
  • PHASE
  • NMR

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