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Two-Dimensional BeB2 and MgB2 as High Capacity Dirac Anodes for Li-Ion Batteries: A DFT Study
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2022-06-02 , DOI: 10.1021/acs.jpcc.2c02563 Meiqian Wan 1 , Shangquan Zhao 1 , Zhongyong Zhang 1 , Naigen Zhou 1
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2022-06-02 , DOI: 10.1021/acs.jpcc.2c02563 Meiqian Wan 1 , Shangquan Zhao 1 , Zhongyong Zhang 1 , Naigen Zhou 1
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The development of anode materials with good stability, high capacity, and excellent electrical conductivity is an important challenge for high-performance Li-ion batteries. Herein, the feasibility of BeB2 and MgB2 monolayers as Li-ion batteries anode materials has been theoretically investigated. The simulation results reveal that the BeB2 and MgB2 monolayers maintain good electrical conductivity throughout the lithiation process. Meanwhile, the Li–BeB2 and Li–MgB2 systems exhibit small changes in lattice (−1.66 and 1.75%) during the lithiation/delithiation process showing good cycle stability. The BeB2 and MgB2 monolayers exhibit high energy density for Li adsorption due to the high storage capacities (1749.8 and 1750.9 mAh g–1) and low average open-circuit voltage (0.333 and 0.697 V). The Li storage capacities of BeB2 and MgB2 are 4.5 times higher than that of the commercial anode material graphite. These results demonstrate that BeB2 and MgB2 monolayers can be used as promising alternative anode materials with high energy density for Li-ion batteries.
中文翻译：
二维 BeB2 和 MgB2 作为锂离子电池的高容量狄拉克阳极：DFT 研究
开发稳定性好、容量大、导电性好的负极材料是高性能锂离子电池面临的重要挑战。在此，理论上研究了BeB 2和MgB 2单层作为锂离子电池负极材料的可行性。模拟结果表明BeB 2和MgB 2单层在整个锂化过程中保持良好的导电性。同时，Li-BeB 2和 Li-MgB 2体系在锂化/脱锂过程中表现出小的晶格变化（-1.66 和 1.75%），表现出良好的循环稳定性。BeB 2和 MgB 2由于高存储容量（1749.8 和 1750.9 mAh g -1）和低平均开路电压（0.333 和 0.697 V），单层对 Li 的吸附表现出高能量密度。BeB 2和MgB 2的锂存储容量是商业负极材料石墨的4.5倍。这些结果表明，BeB 2和 MgB 2单层可用作锂离子电池具有高能量密度的有前景的替代负极材料。
更新日期：2022-06-02
中文翻译：
二维 BeB2 和 MgB2 作为锂离子电池的高容量狄拉克阳极：DFT 研究
开发稳定性好、容量大、导电性好的负极材料是高性能锂离子电池面临的重要挑战。在此，理论上研究了BeB 2和MgB 2单层作为锂离子电池负极材料的可行性。模拟结果表明BeB 2和MgB 2单层在整个锂化过程中保持良好的导电性。同时，Li-BeB 2和 Li-MgB 2体系在锂化/脱锂过程中表现出小的晶格变化（-1.66 和 1.75%），表现出良好的循环稳定性。BeB 2和 MgB 2由于高存储容量（1749.8 和 1750.9 mAh g -1）和低平均开路电压（0.333 和 0.697 V），单层对 Li 的吸附表现出高能量密度。BeB 2和MgB 2的锂存储容量是商业负极材料石墨的4.5倍。这些结果表明，BeB 2和 MgB 2单层可用作锂离子电池具有高能量密度的有前景的替代负极材料。
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