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<p>Exploration of two-dimensional (2D) metallic electrodes with high energy density and fast rate performance is important in rechargeable ion batteries. Aluminum-ion batteries (AIBs) are one of the most promising candidates for next-generation rechargeable batteries. Using first-principles computations, we investigate pristine and defective borophene (2D boron sheet) as a potential anode material for Al-ion batteries. Optimized Al adsorption sites have been identified, and the host material was found to retain good electrical conductivity before and after adsorption according to band structures. High storage capacities of 4983 mAh/g and 4611 mAh/g were achieved for pristine and defective borophene, respectively, which are over 10 times higher than that of the commercial graphite electrode. In addition, a small diffusion barrier of only 27&#xa0;meV was achieved for pristine borophene. Even though this value was increased to 177&#xa0;meV with the inclusion of a vacancy defect, it is still favorable compared to other 2D materials. Therefore, our studies strongly support borophene as a promising anode material for Al-ion batteries with high power density.</p>

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Two-Dimensional Boron Monolayer as a Promising Electrode for Aluminum-Ion Batteries

  • 期刊论文

  • 发表日期：

    2025年3月12日

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  • May Han Thong,
  • Keat Hoe Yeoh,
  • Jin-Cheng Zheng,
  • Boon Tong Goh,
  • Khian-Hooi Chew

摘要

Exploration of two-dimensional (2D) metallic electrodes with high energy density and fast rate performance is important in rechargeable ion batteries. Aluminum-ion batteries (AIBs) are one of the most promising candidates for next-generation rechargeable batteries. Using first-principles computations, we investigate pristine and defective borophene (2D boron sheet) as a potential anode material for Al-ion batteries. Optimized Al adsorption sites have been identified, and the host material was found to retain good electrical conductivity before and after adsorption according to band structures. High storage capacities of 4983 mAh/g and 4611 mAh/g were achieved for pristine and defective borophene, respectively, which are over 10 times higher than that of the commercial graphite electrode. In addition, a small diffusion barrier of only 27 meV was achieved for pristine borophene. Even though this value was increased to 177 meV with the inclusion of a vacancy defect, it is still favorable compared to other 2D materials. Therefore, our studies strongly support borophene as a promising anode material for Al-ion batteries with high power density.