Theoretical Prediction of Two-Dimensional Metal Boride Mg<sub>4</sub>B<sub>6</sub> as a High-Capacity Electrode Material for Lithium-Ion Batteries
Menghua Xie, Jiafei Pang, Wenyuan Jin, Xiao‐Yu Kuang
Abstract
With the increasing demands for high-performance energy storage materials, rechargeable Li-ion batteries (LIBs) have attracted widespread attention. However, the lack of large-capacity anode materials hinders the advancement of LIBs. Based on the first-principles calculations, hexagonal boron ring structures with metal coverage M4B6 (M = Mg, Zr, Nb, Mo, Hf, Ta, and W) are studied. Especially, the stable Mg4B6 monolayer is found with planar B rings and excellent electrical conductivity. More excitingly, the Mg4B6 monolayer can maintain steady average open-circuit voltage and an ultrahigh theoretical capacity up to 4299 mA h g–1 for LIBs, which are distinctly better than those of the other two-dimensional materials. All of these properties imply that the Mg4B6 monolayer is a promising candidate for anode material with good rate capacity.