Fig. 5: DFT calculations on the role of the spinel-phase skin. | Nature Communications

Fig. 5: DFT calculations on the role of the spinel-phase skin.

From: Flash joule heating-induced spinel-phase surface in Ni-rich layered oxide positive electrodes to stabilise lattice oxygen

Fig. 5: DFT calculations on the role of the spinel-phase skin.The alternative text for this image may have been generated using AI.

a PDOS of LiTMO2 with and without spinel coating under charged and discharged states (TM= Ni0.8Co0.1Mn0.1). b Volume expansion rate of the LiTMO2, LiTM2O4 and the LiTMO2@LiTM2O4 composites. c Interlocking ‘mortise-and-tenon’ architecture formed at the LiTMO2/LiTM2O4 interface. Green, light gray, blue, yellow, and red spheres represent Li, Ni, Co, Mn, and O, respectively. The same color code applies to all subsequent panels. d Average Li-ion adsorption energies in LiTM2O4 and LiTMO2@LiTM2O4 under different lithiation states. e Diffusion energy barriers of Li+ in LiTMO2 and LiTMO2@LiTM2O4 under different lithiation states. f, g Energy barriers and diffusion pathways of Li+ at the LiTMO2@LiTM2O4 interface. h Comparison of Fermi levels and work functions (the inset) of TMO2 and TM2O4. i, j Surface oxygen evolution and corresponding atomic strain mapping induced by Li+ intercalation/deintercalation in TMO2 layered structures. k, l Surface oxygen evolution and corresponding atomic strain mapping induced by Li-ion intercalation/deintercalation in TM2O4 spinel structures.

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