A First-Principles Study of MBene as Anode Material for Mg-Ion Battery
Runqing Li, Yufei Liu, Huiqiu Deng, Chuying Yu, Zhixiao Liu
Abstract
Abstract Developing novel nanostructured anode materials for Mg storage plays an important role in improving the performance of magnesium-ion (Mg-ion) batteries. Two-dimensional (2D) metal borides (MBenes) are evaluated as potential anode materials in the present study. Simulation results demonstrate that Cr2B2 is a competitive anode material, which can deliver a maximum theoretical capacity of 853.4 mAh/g with an average open-circuit potential of 0.53 eV versus Mg2+/Mg. In addition, Cr2B2 as anode also can exhibit superior diffusion kinetics due to a low energy barrier of 0.38 eV. Comparing with Cr2B2, Mo2B2 exhibits less but still high Mg storage capacity, with a maximum capacity of 502.1 mAh/g. In addition, Mg diffusion barrier on Mo2B2 is 0.84 eV and the average open-circuit potential is 0.67 V versus Mg2+/Mg, both of which are still comparable to the reported anode materials for Mg-ion batteries.