Study on the decline mechanism of cathode material LiCoO2 for Li-ion battery

Decline mechanism of cathode material LiCoO2 for Li-ion battery are studied based on density functional theory (DFT). For LiCoO2, as the Li-ions are pulled out during charging, the volume increases and it is easy to cause deformation of the battery, especially the dimension in the c direction changes greatly, resulting in a large Li layer space, which provides a very convenient condition for the transition metal ion Co to enter the Li layer, leads to the decline of LiCoO2 battery. Meanwhile, alkaline environment can also cause to decline of LiCoO2 battery.