Research on Two-Dimensional Graphene/VS2/BN Van Der Waals Multilayer Heterostructure as Anode Material of LIBs

被引：0

作者：

Wu H. ^{[1
]}

Tang G.-P. ^{[1
]}

Xiao S.-C. ^{[1
]}

Fan Z.-Q. ^{[1
]}

机构：

[1] School of Physics and Electronic Science, Changsha University of Science and Technology, Hunan, Changsha

来源：

Tien Tzu Hsueh Pao/Acta Electronica Sinica | 2024年 / 52卷 / 05期

基金：

中国国家自然科学基金;

关键词：

adsorption energy; energy band; graphene; heterojunction; li-ion battery; open circuit voltage;

D O I：

10.12263/DZXB.20230202

中图分类号：

学科分类号：

摘要：

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 material 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 theoretically. 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. © 2024 Chinese Institute of Electronics. All rights reserved.

引用

页码：1543 / 1552

页数：9

共 38 条

[31]

SHI L, ZHAO T S, XU A, Et al., Ab initio prediction of a silicene and graphene heterostructure as an anode material for Li- and Na-ion batteries, Journal of Materials Chemistry A, 4, 42, pp. 16377-16382, (2016)

[32]

LI J, PENG Q, ZHOU J, Et al., MoS2/Ti2CT2 (T = F, O) heterostructures as promising flexible anodes for lithium/ sodium ion batteries, Journal of Physical Chemistry C, 123, 18, pp. 11493-11499, (2019)

[33]

AIERKEN Y, SEVIK C, GULSEREN O, Et al., MXenes/ graphene heterostructures for Li battery applications: A first principles study, Journal of Materials Chemistry A, 6, 5, pp. 2337-2345, (2018)

[34]

GUO G C, WANG D, WEI X L, Et al., First-principles study of phosphorene and graphene heterostructure as anode materials for rechargeable Li batteries, Journal of Physical Chemistry Letters, 6, 24, pp. 5002-5008, (2015)

[35]

CHOWDHURY C, KARMAKAR S, DATTA A., Capping black phosphorene by h-BN enhances performances in anodes for Li and Na ion batteries, ACS Energy Letters, 1, 1, pp. 253-259, (2016)

[36]

DAVID L, BHANDAVAT R, SINGH G., MoS2/graphene composite paper for sodium-ion battery electrodes, ACS Nano, 8, 2, pp. 1759-1770, (2014)

[37]

LIU J, LIU C S, YE X J, Et al., Monolayer InP3 as a reversible anode material for ultrafast charging lithium- and sodium-ion batteries: A theoretical study, Journal of Materials Chemistry A, 6, 8, pp. 3634-3641, (2018)

[38]

TU K X, LI F Y, CHEN Z F., Enhanced lithium adsorption/diffusion and improved Li capacity on SnS2 nanorib-bons: A computational investigation, Journal of Materials Research, 31, 7, pp. 878-885, (2016)

← 1 2 3 4 →