Voltage estimation of layered cathode materials LiMO2 (M=Al, Mn, Co, Ni, Cu, Zn) for lithium-ion batteries by using Compton profiles

Abstract

Electronic structures were calculated by CRYSTAL14 code for the layered cathode materials LiMO₂ (M=Al, Mn, Co, Ni, Cu, Zn). Mülliken population and Compton profile analysis showed that the redox orbitals are dominated by the O 2p states. The voltages of the redox reaction for Li_xMO₂ were estimated from the analysis of the calculated Compton profiles. The estimated voltages agreed with the previous report. This study shows that Compton profile measurement can be a new nondestructive testing tool for the measurement of the local voltage in a lithium-ion battery.