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

Abstract

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.

Electrochromic Poly(chalcogenoviologen)s as Anode Materials for High‐Performance Organic Radical Lithium‐Ion Batteries

“…Thec harge-transfer resistance (R ct )d ecreased to 73.88 W for 4d,t hus demonstrating faster charge-transfer kinetics and electrical responses. [31] Theother 16 Li ions could be inserted by the electrochemical reaction at the unsaturated carbon atoms of the C5/C6 rings (Figure 2f). [30] Thestructure after lithiation of Te in 4d (see Figure S22) was verified by aDFT calculation; the DG value indicated that the lithium-ion-insertion of Te was as pontaneous reaction.…”

Reviving Aged Lithium‐Ion Batteries and Prolonging their Cycle Life by Sinusoidal Waveform Charging Strategy

“…A study concluded that pulse charging can increase the battery charge capacity, reduce resistance, and thus delay the aging process. The charging voltage for the applied sinusoidal waveform charging strategy was determined 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 according to a previous study, [9] and the charging strategy involves positive and negative voltages. Sinusoidal charging improved the charging time, charging efficiency, maximum rising temperature, and lifetime of the battery.…”

“…Sinusoidal charging improved the charging time, charging efficiency, maximum rising temperature, and lifetime of the battery. [10,11] Thus, DFT calculations suggested the amplitude of the positive voltage to be 0.7 V. [9] The negative voltage step was designed to reverse SEI formation. Most experiments have been done without physiochemical aspects.…”

“…The suppression of interfacial resistance is characterized by electrochemical impedance spectroscopy. Recently, density functional theory (DFT) calculations were applied to determine a moderate voltage exhibiting a sinusoidal waveform for charging Li-ion batteries; [9] the results revealed that a discharging step in the charging process might have resulted in elimination of SEI impedances. Battery degradation is the primary limitation of Li-ion batteries used in the aforementioned applications.…”

“…[6] Charging techniques involving negative pulses have also been revealed to achieve high performance on Li-ion batteries. Recently, density functional theory (DFT) calculations were applied to determine a moderate voltage exhibiting a sinusoidal waveform for charging Li-ion batteries; [9] the results revealed that a discharging step in the charging process might have resulted in elimination of SEI impedances. [7] Sinusoidal current charging was tested for a LiFePO 4 battery.…”