期刊
ACS APPLIED MATERIALS & INTERFACES
卷 11, 期 6, 页码 6104-6110出版社
AMER CHEMICAL SOC
DOI: 10.1021/acsami.8b20566
关键词
lithium-ion batteries; anode; Penta-BN2; high-capacity; first-principles
资金
- National Natural Science foundation of China [11804190, 21333006]
- Qilu Young Scholar Program of Shandong University, Taishan Scholar Program of Shandong Province
- 111 Project [B13029]
Searching for high-performance electrode materials is one of the most effective ways to improve the energy density of current lithium-ion batteries. Using first-principles calculations, we reveal that pentagonal BN2 (Penta-BN2) can serve as a compelling anode material for lithium-ion batteries. Penta-BN2 harbors intrinsic metallic nature before and after lithiation, showing excellent electrical conductivity. Significantly, the fully lithiated phase of Penta-BN2 is Li3BN2, corresponding to an ultra-high theoretical capacity of 2071 mAh g(-1),superior to the capacity of most of the previously reported two-dimensional candidates. Meanwhile, the open-circuit voltage and diffusion barrier height of Penta-BN2 are found to be fascinatingly low. Moreover, in light of its small Young's modulus and robust lattice toward lithiation, Penta-BN2 can accommodate volume changes during the charging discharging processes, remarkably beneficial for fabricating flexible electrodes.
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