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Paper detail

LiH as a Li$^+$ and H$^-$ ion provider

We present a first-principles study of the formation and migration of native defects in lithium hydride (LiH), a material of interest in hydrogen storage and lithium-ion batteries. We find that the negatively charged lithium vacancy and positively charged hydrogen vacancy are the dominant defects in LiH with a formation energy of about 0.85 eV. With this low energy, LiH can be a good provider of Li$^+$ and/or H$^-$ ions. Based on our results, we discuss the role of LiH in its reactions with another reactant which are important in hydrogen storage and lithium-ion batteries, and explain the ionic conductivity and hydrogen surface loss as observed in experiments.

preprint2014arXivOpen access
Khang HoangChris G. Van de Walle
cond-mat.mtrl-sci
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Khang HoangChris G. Van de Walle

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