First-Principles Study of Blue Phosphorene and Graphene Intralayer Heterostructure as Anode Materials for Rechargeable Li-lon Batteries  

蓝磷烯-石墨烯面内异质结作锂离子电池负极材料的第一性原理研究

作　　者：Chunjie Sui Jiale Ma Songtao Zhao Zhenyu Li 随春杰;马家乐;赵宋焘;李震宇(青岛科技大学化学与分子工程学院,生命科学光电传感与分析化学教育部重点实验室,青岛266042;中国科学技术大学,精准智能化学重点实验室,合肥230026)

机构地区：[1]Key Laboratory of Optic-electric Sensing and Analytical Chemistry for Life Science,MOE,College of Chemistry and Molecular Engineering,Qingdao University of Science and Technology,Qingdao 266042 China [2]Key Laboratory of Precision and Intelligent Chemistry,University of Science and Technology of China,Hefei 230026,China

出　　处：《Chinese Journal of Chemical Physics》2024年第5期653-661,I0073-I0077,I0100,共15页化学物理学报（英文）

基　　金：This work was supported by the National Natural Science Foundation of China(No.21825302 and No.21903076);the Taishan Scholar Program of Shandong Province of China(tsqn201909122);We also thank Supercomputing Center of USTC(USTC-SCC),Supercomputing Center of the Chinese Academy of Sciences(SCCAS),Tianjin Supercomputer Center,Guangzhou Supercomputer Center,and the Shanghai Supercomputer Center.

摘　　要：There is an ideal desire to develop the high-performance anodes materials for Liion batteries(LIBs),which requires not onlyhigh stability and reversibility,but also rapidcharging/discharging rate.In this work,webuiltablue phosphorene-graphene(BlueP-G)intralayer heterostructure by connecting BlueP and graphene monolayers at zigzag edges with covalent bonds.Based on the density functional theory simulation,the electronic structure of the heterostructure,Li adsorption and Li diffusion on heterostructure were systematically investigated.Compared with the pristine BlueP,the existence of graphene layer increases the overall conductivity of BlueP-G intralayer heterostructure.The significantly enhanced adsorption energy indicates the Li deposition on anode surface is energetically favored.The fast diffusion of Li with energy barrier as low as 0.02-0.09 eV indicates the growth of Li dendrite could be suppressed and the stability and reversibility of the battery will be increased.With a combination of increased conductivity of electronic charge,excellent Li adsorption and Li mobility on surface,BlueP-G intralayer heterostructure with zigzag interface is quite promising in the application of anode material for Li-ion batteries.开发能快速充、放电的高稳定锂离子电池负极材料是锂离子电池研究的热点.本文基于密度泛函理论模拟,系统研究了锯齿型交界蓝磷烯-石墨烯单层面内异质结的电子结构,以及锂在异质结上的吸附和迁移行为。与原始的蓝磷烯相比,石墨烯层的加入提高了蓝磷烯石墨烯面内异质界面的整体导电性,同时还显著增强了锂在表面的吸附.锂在该异质结上的迁移能垒低至0.02~0.09eV,这将有助于抑制锂枝晶的生长,进而提高电池的稳定性和可逆性.蓝磷烯-石墨烯面内异质结因其较高的界面电荷导电性、优异的锂吸附和表面锂迁移性能,有望成为是一种新型的锂离子电池负极材料.

关 键 词：Li-ion battery Blue phosphorene Anode material Density functional theory 

分 类 号：TM912[电气工程—电力电子与电力传动]