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

Abstract

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.

5 pages, 2 figures

References in corpus (3)

• Electronic structure and optical properties of lightweight metal hydrides
• Reaction energetics and crystal structure of Li4BN3H10 from first principles
• Mechanisms for the decomposition and dehydrogenation of Li amide/imide

Cited by in corpus (2)

• Defect chemistry in layered transition-metal oxides from screened hybrid density functional calculations
• Approaching the Basis Set Limit in Gaussian-Orbital-Based Periodic Calculations with Transferability: Performance of Pure Density Functionals for Simple Semiconductors