Atomistic Insights into Lithium Storage Mechanisms in Anatase, Rutile, and Amorphous TiO2 Electrodes.
2021
Density functional theory calculations were used to investigate the phase transformations of LixTiO2 (at 0 ≤ x ≤ 1), solid-state Li+ diffusion, and interfacial charge-transfer reactions in both cry...
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