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AlB4 monolayer: A promising high-capacity anode material for magnesium-ion batteries
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DOI：10.1016/j.comptc.2026.115795.png)
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Abstract
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In this work, we comprehensively investigated the structural and electronic properties of the emerging 2D AlB4 monolayer via first-principles calculations, and assessed its anodic performance in Magnesium-ion batteries (MIBs). The AlB4 monolayer is a typical 2D Dirac material with three Dirac points located below the Fermi level, which endows it with high electronic conductivity. Mg ions exhibit robust adsorption on the surface of AlB4 anode, accompanied by a slightly high diffusion barrier of 1.14 eV. Fortunately, the Mg ion diffusion barrier is greatly reduced to 0.17 eV via the formation of defects in AlB4 anode. Moreover, the AlB4 anode demonstrates a high storage capacity of 3053.38 mAh/g and a low average open-circuit voltage of 0.26 V. Notably, the AlB4 anode undergoes a small lattice distortion (<1.03%) throughout the entire Mg ion intercalation process. Our computational results reveal that the emerging 2D AlB4 monolayer is a prospective anode candidate for MIBs.
Keywords:
First-principles calculations
2D Dirac materials
Storage capacity
Diffusion barrier
Magnesium-ion batteries
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771
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