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First-principles calculations were performed to study the performance of AlH3 vacancy in the early stage of the dehydrogenation reaction of NaAlH4. AlH3 vacancy tends to exist on the (001) surface rather than in the interior of NaAlH4. The migration of AlH3 vacancy from the subsurface layer to the surface layer is an exothermic process, with an energy barrier of 0.33 eV. The result suggests that enhancing...
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