对二维Graphene/VS2/BN范德华多层异质结构作为LIBs的阳极材料的相关研究
Research on Two-Dimensional Graphene/VS2/BN Van Der Waals Multilayer Heterostructure as Anode Material of LIBs
伍虎 1唐贵平 1肖事成 1范志强1
作者信息
- 1. 长沙理工大学物理与电子科学学院,湖南长沙 410014
- 折叠
摘要
通过范德华尔斯作用将单层石墨烯(Graphene)、单层二硫化钒(VS2)和单层氮化硼(BN)构建成Gra-phene/VS2/BN范德华三层异质结构,并将其与不同数量的锂结合,研究了其作为锂离子电池(Li-Ion Batterys,LIBs)中阳极电极材料的可行性.Graphene/VS2/BN范德华三层异质结构具有-0.33 eV/Å2的形成能,具有较强的稳定性,理论上可实现合成.同时,计算了Graphene/VS2/BN范德华异质结构的平面内刚度,得出的杨氏模量(Y)为886.88 N/m,高于单层VS2 的Y(82.5 N/m),具有较好的力学性能.Graphene/VS2/BN范德华三层异质结构表面和界面上吸附Li的吸附能(-5～-2 eV)远大于相应单层的吸附能,表明其对Li具有较好的吸附性能.Li在Graphene/VS2/BN范德华三层异质结构的不同表面和界面处迁移时的扩散势垒非常小(0.3～0.6 eV),对电池速率性能极为有利.Graphene/VS2/BN范德华三层异质结构在LIBs的阳极电极材料方面的应用具有广泛的前景.
Abstract
In this paper,single-layer Graphene,single-layer VS2 and single-layer BN were synthesized into Graphene/VS2/BN van der Waals heterostructure by van der Waals interaction,and the feasibility of using it as anode electrode materi-al in li-ion batterys(LIBs)was studied by combining it with different amounts of lithium.Graphene/VS2/BN van der Waals three-layer heterostructure has a formation energy of-0.33 eV/Å2,which has strong stability and can be synthesized theoret-ically.At the same time,the in-plane stiffness of Graphene/VS2/BN van der waals heterostructure is also calculated,and the Young's modulus(Y)is 886.88 N/m,which is higher than that of single-layer VS2(82.5 N/m),and it has good mechanical properties.The adsorption energy(-5～-2 eV)of Li adsorbed on the surface and interface of Graphene/VS2/BN van der Waals three-layer heterostructure is much larger than that of the corresponding monolayer,which indicates that it has good adsorption performance for Li.When Li migrates at different surfaces and interfaces of Graphene/VS2/BN van der Waals three-layer heterostructure,the diffusion barrier is very small(0.3～0.6 eV),which is extremely beneficial to the battery rate performance.Our research shows that the Graphene/VS2/BN van der Waals three-layer heterostructure has a broad prospect in anode electrode materials of LIBs.
关键词
石墨烯/异质结/吸附能/开路电压/能带/锂离子电池Key words
graphene/heterojunction/adsorption energy/open circuit voltage/energy band/li-ion battery引用本文复制引用
出版年
2024
国家科技期刊平台
NSTL
万方数据