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

作　　者：Huili Wang Qian Gao Cheng Liu Yu Cao Shuo Liu Baoshan Zhang Zhenpeng Hu Jie Sun 

机构地区：[1]Key Laboratory for Green Chemical Technology of Ministry of Education,School of Chemical Engineering and Technology,Tianjin University,Tianjin 300072,China [2]School of Physics,Nankai University,Tianjin 300071,China

出　　处：《Chinese Chemical Letters》2022年第8期3842-3848,共7页中国化学快报（英文版）

基　　金：supported by the National Key Research and Development Program of China(No.2019YFE0118800);National Natural Science Foundation of China(Nos.22005215,21773124);Tianjin Science and Technology Project(No.19YFSLQY00070);Hebei Province Innovation Ability Promotion Project(Nos.20544401D,20312201D)。

摘　　要：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 fastcharging and high-power LIBs,while the z-BPNTs can provide extra capacity for high-energy LIBs.

关 键 词：Black phosphorene nanotubes Lithium-ion battery Anode materials Li-storage performance First principles calculations 

分 类 号：TM912[电气工程—电力电子与电力传动] TB383.1[一般工业技术—材料科学与工程]