Study of underlying mechanism of intercalation batteries using ab-initio and theoretical evaluations

In the next future, rechargeable batteries will play an increasingly important role in human life. Intercalation batteries such as Li-ion and Na-ion systems are two of the most promising classes of energy storage devices. Intercalation batteries, especially lithium-ion batteries (LIBs), have ever-growing importance in our life and industry [۱]. Despite wide research attempts for synthesis and modification of cathode materials for the batteries, their behaviors and underlying relevant mechanisms need to be more understood [۲-۵]. Here, we theoretically propose bipolarization of cathode particles, as a noble governing mechanism for charge-discharge behaviors, capable to justify many phenomena including the voltage hysteresis (VH) and the first-charge cycle overvoltage, etc. The first charge cycle overvoltage is justified by the bipolarization mechanism. VH phenomenon is caused by bipolarization and subsequently neutralization of the particles.