Li+ and H+ Diffusions in Lithium Amide and Hydride: A first-principles study
(English)Manuscript (preprint) (Other academic)
In the present work, the reaction energies of Li+ and H+ migrations with two different situations, namely inside LiNH2 and between LiNH2 and LiH are determined by the density functional theory. Our results reveal that the Li+ migrations in both cases are rather easy. However, H+ diffusion from LiNH2 to LiH is found to be more difficult than that inside LiNH2. Consequently, diffusions of Li+ and H+ inside LiNH2 are more favorable than those between LiNH2 and LiH. Finally, the migration energies of Li+ and H+ migrations in LiNH2 are determined by the nudged elastic band method and we found that Li+ and H+ migration energy barriers in LiNH2 are 0.30 and 0.58 eV, respectively.
Lithium-hydrogen-nitrogen system, reaction energy, migration energy
IdentifiersURN: urn:nbn:se:uu:diva-132781OAI: oai:DiVA.org:uu-132781DiVA: diva2:359148