most citedOxygen Hole Formation Controls Stability in LiNiO Cathodes: DFT Studies of Oxygen Loss and Singlet Oxygen Formation in Li-Ion Batteries

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cond-mat.mtrl-sci2022★ 153 cited

Oxygen Hole Formation Controls Stability in LiNiO Cathodes: DFT Studies of Oxygen Loss and Singlet Oxygen Formation in Li-Ion Batteries

A. R. Genreith-Schriever, H. Banerjee, A. S. Menon +4

Ni-rich cathode materials achieve both high voltages and capacities in Li-ion batteries but are prone to structural instabilities and oxygen loss via the formation of singlet oxyge…