Application of hexa‐peri‐hexabenzocoronene nanographene and its B, N, and Bn doped forms in Na-ion batteries: A density functional theory study

Abstract

Although Li-ion batteries are widely used for different purposes, they suffer from safety problems, high cost, and short lifetime. Because of low cost, wide availability, and nontoxicity of sodium, Na-ion batteries (NIB) can be good alternative to the useful Li-ion batteries in the near future. Applying density functional density theory calculations, we investigated the potential application of the recently synthesized hexa‐peri‐hexabenzocoronene nanographene (HBC) and its B, N, and BN doped forms in the anode of NIBs. We found that doping the electron rich N atom in the structure of HBC makes it more suitable for application in the NIBs, while B-doping significantly reduces the cell voltage. We found that the value of cell voltage generated by the studied nanostructures in the NIBs has the following order: N-HBC (~ 1.87) > HBC (~ 1.41) > BN-HBC (~ 1.29) >> B-HBC (~ −0.53 eV). Our results indicate that the N-HBC nanographene generates the larger cell voltage compared to the graphene, BN, SiC, and AlN nanosheets.