Citation: Huili Wang, Qian Gao, Cheng Liu, Yu Cao, Shuo Liu, Baoshan Zhang, Zhenpeng Hu, Jie Sun. Anisotropic black phosphorene nanotube anodes afford ultrafast kinetic rate or extra capacities for Li-ion batteries[J]. Chinese Chemical Letters, ;2022, 33(8): 3842-3848. doi: 10.1016/j.cclet.2021.11.030 shu

Anisotropic black phosphorene nanotube anodes afford ultrafast kinetic rate or extra capacities for Li-ion batteries

Huili Wang ^a ,
Qian Gao ^b ,
Cheng Liu ^a ,
Yu Cao ^a ,
Shuo Liu ^a ,
Baoshan Zhang ^a ,
Zhenpeng Hu ^{b, *,} ,
Jie Sun ^{a, *,}

a.
Key Laboratory for Green Chemical Technology of Ministry of Education, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China
b.
School of Physics, Nankai University, Tianjin 300071, China

zphu@nankai.edu.cn

jies@tju.edu.cn

Received Date: 25 September 2021
Revised Date: 3 November 2021
Accepted Date: 7 November 2021
Available Online: 12 November 2021

Figures(5)

As an important anode material for fast-charging Li-ion batteries (LIBs), black phosphorus (BP) has attracted extensive attention. Black phosphorene nanotubes (BPNTs) can be theoretically produced by rolling up the black phosphorene nanosheet along armchair (a-BPNTs) and zigzag (z-BPNTs) directions. The effects of curvature, chirality, Li-storage concentrations and strain stress on the Li-storage performance such as Li diffusion barriers and mechanical stabilities of BPNTs are mainly investigated by first principles calculations. The theoretical calculations predict that the a-BPNTs and z-BPNTs have good maximum Li-storage capacities, and the z-BPNTs exhibit better flexibility than a-BPNTs. The mechanical stabilities and Li-migration are all related to the curvature of BPNTs. Additionally, both a-BPNTs and z-BPNTs exhibit fast Li-ion conductivity along the c-axis direction. Moreover, the average Poisson's ratio of a-BPNTs (0.68) is larger than that of z-BPNTs (0.17), indicating that the strain stress is more difficult to apply on a-BPNTs than z-BPNTs. Our calculations predict that the a-BPNTs can afford ultrafast kinetic rate for fast-charging and high-power LIBs, while the z-BPNTs can provide extra capacity for high-energy LIBs.
- Black phosphorene nanotubes,
- Lithium-ion battery,
- Anode materials,
- Li-storage performance,
- First principles calculations
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