Hydrogen vacancy effect on the activation energy for self-diffusion is investigated by NEB method. The path was calculated by moving a hydrogen atom from a nearby A1H4 − complex into the vacancy in another A1H4 − complex. Compared with the substitution enthalpy of hydrogen vacancy, the activation energy for self-diffusion is easier to achieve during the dehydrogenation process.
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Wang, H., Tezuka, A., Ogawa, H. et al. First-Principles Study on Hydrogen Atom Hopping in NaAlH4 . MRS Online Proceedings Library 1216, 830 (2009). https://doi.org/10.1557/PROC-1216-W08-30