Moderate Energy for Charging Li‐Ion Batteries Determined by First‐Principles Calculations

Charging methods that were employed earlier provided constant energy to a battery, but the negative impact was the activation of chemical reactions that lead to battery passivation. Thus, in order to mitigate the battery aging, moderate energy for charging a lithium‐ion battery has been theoretically calculated using density functional theory. The charging process was associated with a Li‐ion transfer model between two electrodes. When charging, Li‐ions from the positive electrode, pass through a separator/electrolyte, transfer via a solid electrolyte interface (SEI), and intercalate into the negative electrode. Calculations provided activation energies of migration through the SEI and intercalation of graphite. The inverse reaction of electrolyte reduction was introduced in the process to prevent impedance formation. The unit of power of the external charger can be converted to voltage. Therefore, the proposed novel charging strategy used positive voltage for migration and negative voltage for the inverse reaction of reduction. The charging strategy can be approximated to a sinusoidal waveform, which is effective in reviving Li‐ion battery and prolonging the cycle life.