Fig. 1: Anion redox mechanism and neutron powder diffraction refinement patterns with corresponding crystal models. | Nature Communications

Fig. 1: Anion redox mechanism and neutron powder diffraction refinement patterns with corresponding crystal models.

From: Improving the oxygen redox reversibility of Li-rich battery cathode materials via Coulombic repulsive interactions strategy

Fig. 1: Anion redox mechanism and neutron powder diffraction refinement patterns with corresponding crystal models.The alternative text for this image may have been generated using AI.

a–c Qualitative analysis of the relationship between the d–d Coulombic interaction term U and the charge transfer term Δ. Electrons are removed from the filled LHB band when Δ >> U (a). Electrons leave the O 2p nonbonding band accompanied by O2 release, which indicates irreversible anion redox chemistry when U >> Δ (b). For the middle case, U ≈ 2Δ, electrons can be removed from both bands and prevent O2 release when Li+ is extracted (c). TOF NPD refinement patterns of pristine Li1.2Mn0.6Ni0.2O2 (d) and Li1.2Mn0.6Ni0.2O2-δ (M-LRO) samples (e). According to the refinement results, the oxygen vacancy is approximately 5% of the M-LRO sample, and the corresponding refined data are marked in the crystal models: f pristine and g M-LRO. The term a.u. means arbitrary units.

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