Toward efficient electrodes for a high-performance fast-charge Li-ion battery: molecular dynamics simulation and DFT calculations

Abstract

, more lithium ions move from the cathode to the anode. By using first-principles calculations the lithium insertion in phosphorene and Cu-BHT is studied in various configurations and concentrations. The obtained results indicated that the adsorption energy of lithium on the cathode in the most stable configuration is -3.21 eV which is enough to prevent the clustering effect. Furthermore, the interaction of Li with phosphorene is strong enough and forms a stable complex. It is found that by insertion of Li into the anode the band gap is decreased which indicates the possibility of fast charging of LIBs. Investigation of different concentrations of ions reveals that the Li-Li repulsive interactions lead to a decrease in the adsorption energy of Li with the anode and cathode. The results of this study provide an in-depth insight into LIBs.