Boosting the adsorption performance of BN nanosheet as an anode of Na-ion batteries: DFT studies

Despite the high advance in the Li-ion battery technology, there exist great concerns about its lifetime, safety, cost, and low-temperature performance. It is expected that the Li-ion batteries may be replaced by Na-ion batteries (NIB) because of the low cost, nontoxicity, and wide availability of sodium. Here, we investigated the potential application of BN nanosheets in anode of NIBs by means of density functional theory calculation and introduced a strategy to increase their performance. It was shown that the Na and Na+ are mainly adsorbed on the center of a hexagonal ring of BN sheet with adsorption energies of −0.08 and −33.7 kcal/mol, respectively. Replacing three N atoms of the hexagonal ring with larger P atoms significantly increases the performance of the sheet as an anode of a NIB but the replacement of B by Al decreases the performance. The initial cell voltage of LIB is increased by about 0.67 V after the P-doping which causes a high storage performance with long discharge time. The results are discussed based on the energetic, structural, orbital, charge transfer and electronic properties and provide guidelines to build better high-capacity anode materials for NIBs.