Hydrogen dynamics in novel solid-state Li conductors
We propose to use high resolution neutron spectroscopy to investigate the hydrogen dynamics in lithium amide-borohydrides, which are novel superionic Li+ conductors for all solid-state Li-ion batteries. Recently, unprecedented Li superionic conductivity near room temperature was discovered in lithium amide-borohydrides (Li1+x(BH4)(NH2)x). Representative examples including Li3BH4(NH2)2 (cubic, I213) and Li2(BH4)(NH2) (trigonal, R3) respectively, showing Li+ conductivity of 6 and 8 mS cm-1 at 40 °C, comparable to the existing liquid electrolyte. Based on DFT and molecular dynamic calculations, we attribute the high conductivity to the presence of a network of vacant tetrahedral sites, acting as conduction channels. The diffusion of Li+ in the conduction channel is thereby a collective motion, supported by the localized motion of the anions, especially of the [NH2]- ions. We therefore propose to investigate the hydrogen dynamics in the anions of lithium amide-borohydrides by IFWS and quasielastic scans. The goal is to understand the role of the [BH4]- and [NH2]- anions in the conduction mechanism.
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REMHOF Arndt; BURANKOVA Tatsiana; DUCHENE Leo; EMBS Jan P; Bernhard Frick and ROEDERN Elsa. (2016). Hydrogen dynamics in novel solid-state Li conductors. Institut Laue-Langevin (ILL) doi:10.5291/ILL-DATA.7-03-150
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