Abstract
Mg-ion batteries and Al-ion batteries are considered as potential replacements for Li-ion batteries due to their high-volumetric-capacity. The search for high-performance anode materials with a fast and reversible insertion of Mg/Al-ions remains a major challenge. In this study, the potential applications of a 3D topological metal boron structure (H-boron) as anode materials for MIBs/AIBs have been studied using the first-principle method. Their ultrahigh maximum capacities are 2480 and 5114 mAh/g for Mg/Al with small volume changes. The diffusion barriers are 0.34 and 0.35 eV for Mg/Al in H-boron. Above results demonstrate that H-boron can be a promising MIBs/AIBs anode.
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