标题:Two-Dimensional Penta-BN2 with High Specific Capacity for Li-Ion Batteries
作者:Zhang, Ting; Ma, Yandong; Huang, Baibiao; Dai, Ying
作者机构:[Zhang, Ting; Ma, Yandong; Huang, Baibiao; Dai, Ying] Shandong Univ, Sch Phys, State Key Lab Crystal Mat, Shandanan St 27, Jinan 250100, Shandong, Peo 更多
通讯作者:Ma, YD;Dai, Y
通讯作者地址:[Ma, YD; Dai, Y]Shandong Univ, Sch Phys, State Key Lab Crystal Mat, Shandanan St 27, Jinan 250100, Shandong, Peoples R China.
来源:ACS APPLIED MATERIALS & INTERFACES
出版年:2019
卷:11
期:6
页码:6104-6110
DOI:10.1021/acsami.8b20566
关键词:lithium-ion batteries; anode; Penta-BN2; high-capacity; first-principles
摘要: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.
收录类别:SCOPUS;SCIE
资源类型:期刊论文
原文链接:https://www.scopus.com/inward/record.uri?eid=2-s2.0-85061283831&doi=10.1021%2facsami.8b20566&partnerID=40&md5=0905732fc1c64d90b1ee7467e1709b42
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