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Simulated XRDs from and at the wavelengths and , respectively: (a) and (b) . Diffraction angles are values.
(Color online) Intermediate structures involved in dehydriding of . (a) , (b) the transition state connecting to LiBH, and (c) LiBH. Li and B atoms are shown in dark gray and green, respectively, while H atoms except desorbing H atoms in blue are shown in white. Energies (eV) per formula unit are not to scale, where the barrier in parenthesis is determined from their ionized structures.
Atomistic details and energies per formula unit for the lowest-energy structures of , , , LiBH, and LiB from this work.
Summary of reaction energies and barriers per formula unit from this work.
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