Study on the role of d electronic donor in Ni-rich layered oxide cathode materials for Li-ion battery

Abstract

The further development of electrochemical devices and electric vehicles requires advanced Li-ion battery with higher energy density and longer lifetimes. Ni-rich LiNi0.8Co0.1Mn0.1O2 layered oxide cathodes are receiving increased attention due to its high specific capacity. Nevertheless, the role of d electrons in Ni-rich cathodes has not been uniformly reported, which hinders the design of high-performance Ni-rich cathodes. To address this issue, the role of d electronic donor in Ni-rich layered oxide cathode materials was investigated by first principles calculations and explored the mechanism for enhancing the electrochemical performance in this work. The results show that the d electronic donor V and Mo can elevate the intercalation potential, improve the stability, and enhance the diffusion rate of Li-ions in Ni-rich cathode. This theoretical study complements the mechanism for improving the electrochemical performance of Ni-rich cathode, and provides a theoretical basis for the design of high-performance Li-ion battery.