Ab initio molecular dynamics study of the hydrogen-deuterium exchange in bulk lithiumborohydride (LiBH4)

The hydrogen storage is still a challenge for mobile applications. The diffusion of hydrogen in solids is considered as a general model system but there is limited knowledge available for the dynamics of hydrogen in complex hydrides. In this letter, we present a systematic approach to study the hydrogen-deuterium exchange in bulk LiBH4 based on ab initio molecular dynamics. Our results predict the single hydrogen (deuterium) exchange in LiBH4, which supports the experimental results. The self-diffusion constant ⟨D⟩ of deuterium in LiBH4 is around 1.42×10−8 m2 s−1.