二维VC2作为钠离子电池负极材料的理论研究

doi:10.19799/j.cnki.2095-4239.2024.0734

摘要/Abstract

摘要：

钠离子电池的发展离不开高性能负极材料的合理设计，具有C₂二聚体的二维过渡金属碳化物因其高碳原子质量暴露在表面，表现出比其他二维过渡金属碳化物更加优异的电极材料性能。本工作选择具有较高结构稳定性的C₂二聚体VC₂单分子层为目标材料，利用第一性原理对其结构电子性质和钠离子在该结构表面的存储性能进行研究。存储性能的计算包括钠离子在VC₂表面的吸附位点、多层吸附行为、扩散路径以及开路电压等关键参数。结果表明，VC₂单分子层结构稳定性高、导电性良好，具备优异的钠离子存储性能，基于多层钠离子吸附，其对Na的理论容量为715 mAh/g，扩散能垒是0.23 eV，保证了较快的充放电速率。随着钠离子浓度的增加，平均总吸附能始终为负。此外，开路电压的计算表明，Na插层电压的变化是稳定的，以上结果均表明VC₂单分子层有望成为钠离子电池的理想负极材料。本研究有助于为寻找高性能钠离子电池负极材料提供新的思路，为进一步优化和设计此类材料提供理论依据。

关键词: 钠离子电池, 第一性原理, 二维材料

Abstract:

The rational design of high-performance anode materials is crucial for advancing sodium-ion battery technology. Among potential candidates, two-dimensional transition metal carbides, particularly those incorporating C₂ dimer structures, exhibit superior electrode material properties owing tothe high carbon atomic mass on their surfaces. Consequently, we selected the VC₂ monolayer, featuring a highly stable a C₂ dimer structure, for investigation.Utilizing first-principles calculations, we evaluated its structural and electronic properties, as well as its sodium-ion storage performance on the surface, includingadsorption sites, multilayer adsorption dynamics, diffusion pathways, and open-circuit voltage. Our findings reveal that the VC₂monolayer exhibits exceptional structural stability and electrical conductivity, strongly suggesting its suitability for sodium-ion storage applications. Theoretical calculations predict a substantial sodium-ion adsorption capacity for multi-layer VC₂, reaching 715 mAh/g. Furthermore, the calculated low-diffusion energy barrier of 0.23 eV ensures swift charging and discharging rates. Notably, as the sodium-ion concentration escalates, the average total adsorption energy remains consistently negative. Furthermore, open-circuit voltage calculations underscore the stability of sodium intercalation voltage. Collectively, these results underscore the potential of VC₂ monolayers as an ideal anode material for sodium-ion batteries. This study not only introduces a novel perspective for the pursuit of high-performance anode materials but also lays a theoretical foundation for the subsequent optimization and design of such materials.

Key words: sodium ion battery, first principles calculations, two-dimensional materials

中图分类号:

O 646

潘美玲, 孙楠楠, 赵志超. 二维VC₂作为钠离子电池负极材料的理论研究[J]. 储能科学与技术, 2025, 14(2): 497-504.

Meiling PAN, Nannan SUN, Zhichao ZHAO. Theoretical study of two-dimensional VC₂ as an anode material for sodium-ion batteries[J]. Energy Storage Science and Technology, 2025, 14(2): 497-504.

图/表 7

图1

图2

表1

VC2 单层上Na各位点的吸附能和bader电荷转移"

Adsorption site	1	2	3	4	5
$E a d / e V$	-2.37	-2.04	-2.12	—	-2.34
Charge ( $e$ ) Na	0.79	0.83	0.79	—	0.79

表1

图3

表2

图4

图5

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Material type	Adsorption energy/eV	Theoretical capacity/(mAh/g)	Diffusion barrier/eV	Reference
VC₂	2.37	715	0.23	This paper
ZrC₂	0.96	932	0.02	[18]
2H-SiC	0.81	85	3.3	[23]
Ca₂C	2.84	582	0.06	[26]
Si₃C	0.72	1115	0.34	[27]
g-GeC	1.26	633	0.06	[28]
SiC₇	1.64	696	0.8	[29]
CuTe	1.04	280	0.31~0.72	[30]
锗醚	1.32	167	0.73	[31]
R57-BN	1.55	662	0.55	[32]

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二维VC₂作为钠离子电池负极材料的理论研究

Theoretical study of two-dimensional VC₂ as an anode material for sodium-ion batteries

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