On the microscopic origin of reversible and irreversible reactions of LiNixCoyMnx cathode materials: Ni-O hybrid bond formation vs. cationic and anionic redox

Karin Kleiner, Claire A. Murray, Cristina Grosu +5

Energy density limitations of layered oxides with different Ni contents, i.e., of the conventional cathode materials in Li-ion batteries, are investigated across the first discharg…