Exploring the role of Stone-Wales defect in boron nitride nano-sheet as a anode Mg-ion batteries

Abstract

• Stone-Wales defect boron nitride nano-sheet (SWD-BNNSs) was used anode materials in Mg-ion batteries. • SWD-BNNSs exhibit stable OCV and superior theoretical capacity. • The diffusion barriers have low values (0.17 eV), indicating that the MIBs in the SWD-BNNS is fast. Within this study, we scrutinize the application of pristine as well as Stone-Wales defect boron nitride nano-sheet (SWD-BNNSs) as anode materials in Mg-ion batteries (MIBs). We analyze the changes in geometrical structures, Mg diffusion, associated cell voltage and theoretical capacity properties. In comparison with the pristine BNNS, the electrical conductance as well as the Mg-adsorption capability of SWD-BNNS is higher. The diffusion barriers have low values (0.17 eV), indicating that the Mg-ion mobility in the two-dimensional SWD-BNNS is fast. Also, based on the open-circuit voltage ranges of the SWD-BNNS, it can be suggested that SWD-BNNS can be used as a promising anode material. The maximum theoretical capacity of the SWD-BNNS reaches 1407.81 mAh/g, which is approximately four times more than that of the pristine BNNS (370 mAh/g). Therefore, we can use the SWD-BNNS-based MIBs as alternatives to normal Mg-ion batteries.