Two-Dimensional Penta-BN2 with High Specific Capacity for Li-Ion Batteries

• DOI: 10.1021/acsami.8b20566
• Publication Date: 2019-01-16T10:22:51Z
• Authors: Ting Zhang; Yandong Ma; Baibiao Huang; Ying Dai
• Keywords: Lattice (music)

Searching for high-performance electrode materials is one of the most effective ways to improve energy density current lithium-ion batteries. Using first-principles calculations, we reveal that pentagonal BN2 (Penta-BN2) can serve as a compelling anode material Penta-BN2 harbors intrinsic metallic nature before and after lithiation, showing excellent electrical conductivity. Significantly, fully lithiated phase Li3BN2, corresponding an ultra-high theoretical capacity 2071 mAh g–1, superior previously reported two-dimensional candidates. Meanwhile, open-circuit voltage diffusion barrier height are found be fascinatingly low. Moreover, in light its small Young's modulus robust lattice toward accommodate volume changes during charging–discharging processes, remarkably beneficial fabricating flexible electrodes.