Exploring the potential and performance constraints of Ni-rich LiNi$$_{0.9}$$Co$$_{0.1}$$O$$_2$$ cathodes for lithium-ion battery application

Abstract The high-capacity but unstable LiNiO $$_2$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mmultiscripts> <mml:mrow/> <mml:mn>2</mml:mn> <mml:mrow/> </mml:mmultiscripts> </mml:math> (LNO) cathode material for lithium-ion batteries can be improved through partial substitution with cobalt. First-principles calculations were performed to study the impact of 10% cobalt doping on the structural and defect properties of LiNi $$_{0.9}$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mmultiscripts> <mml:mrow/> <mml:mrow> <mml:mn>0.9</mml:mn> </mml:mrow> <mml:mrow/> </mml:mmultiscripts> </mml:math> Co $$_{0.1}$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mmultiscripts> <mml:mrow/> <mml:mrow> <mml:mn>0.1</mml:mn> </mml:mrow> <mml:mrow/> </mml:mmultiscripts> </mml:math> O $$_2$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mmultiscripts> <mml:mrow/> <mml:mn>2</mml:mn> <mml:mrow/> </mml:mmultiscripts> </mml:math> (NC91). Results reveal that the Ni antisites prefer to be positioned farther away from the Co atom. This work provides fundamental insights into the structure–property relationships resulting from low levels of cobalt doping in Ni-rich cathodes. Graphical abstract