MBene基高性能离子电池负极材料的第一性原理研究

段坤; 陈健; 康瑶; 王旭东; 姚曼

doi:10.7498/aps.74.20250251

摘要

二维过渡金属硼化物(MBene)作为新型金属离子电池电极材料, 具有MB, M₂B, M₂B₂等多种相结构, 然而现有研究对于M₂B相体系的探索仍显匮乏. 本研究聚焦于M₂B相MBene的设计, 首次构建了硫(S)官能团化的Zr₂BS₂和Nb₂BS₂两种全新材料, 系统揭示了其作为锂/钠离子电池负极材料的性能机制. 通过第一性原理的计算方法, 证实Zr₂BS₂和Nb₂BS₂两种材料具备优异的结构稳定性, 并且在钠离子电池中展现出较高的理论比容量(分别为624 mA·h/g和616 mA·h/g)以及较低的扩散势垒(Na⁺扩散势垒低至0.131 eV和0.088 eV). 同时, 其较低的开路电压(0.38 V和0.21 V)可有效抑制枝晶生长, 兼具高容量与安全性. 本研究不仅完善了M₂B相MBene体系的系统性研究, 更为开发高容量、快充型钠离子电池负极材料提供了理论指导.

关键词:

Abstract

Two-dimensional transition metal borides (MBene), as emerging electrode materials for metal-ion batteries, exhibit various phase structures, including MB, M₂B, and M₂B₂. However, current research on the M₂B-phase system remains insufficient. This study focuses on the design of M₂B-phase MBenes, pioneering the construction of two novel sulfur-functionalized materials, Zr₂BS₂ and Nb₂BS₂, while systematically elucidating their performance mechanisms as anode materials for lithium/sodium-ion batteries. Through first-principles calculations, both Zr₂BS₂ and Nb₂BS₂ demonstrate exceptional structural stability and superior electrochemical properties in sodium-ion battery applications. Specifically, they exhibit high theoretical specific capacities (624 mA·h/g and 616 mA·h/g) and remarkably low diffusion energy barriers for Na⁺ (0.131 eV and 0.088 eV). Moreover, their low open-circuit voltages (0.38 V and 0.21 V) effectively suppress dendrite growth, achieving an optimal balance between high capacity and operational safety. This work not only establishes a theoretical framework for MBene-based anode design but also provides critical insights into the correlation between surface functionalization, structural stability, and ion transport kinetics. These findings provide valuable guidance for developing other two-dimensional materials and non-layered systems, while contributing to mechanistic understanding of charge-discharge processes in transition metal dichalcogenide TMD-based lithium/sodium-ion batteries.

Keywords:

two-dimensional transition metal borides /
first-principles /
electrochemical performance

作者及机构信息

大连理工大学材料科学与工程学院, 大连　116081

通信作者: 姚曼, yaoman@dlut.edu.cn

Authors and contacts

School of Materials Science and Engineering, Dalian University of Technology, Dalian 116081

Corresponding author: YAO Man, yaoman@dlut.edu.cn

文章全文

参考文献

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施引文献

图 1 (a) Zr₂B, (b) Nb₂B, (c) Zr₂BS₂和(d) Nb₂BS₂ 结构模型

Fig. 1. Structural models of (a) Zr₂B, (b) Nb₂B, (c) Zr₂BS₂, and (d) Nb₂BS₂.

下载: 全尺寸图片幻灯片

图 2 (a) Zr₂B和(b) Nb₂B声子色散曲线; 350 K下(c) Zr₂B, (d) Nb₂B, (e) Zr₂BS₂和(f) Nb₂BS₂的AIMD模拟

Fig. 2. Phonon dispersion curves of (a) Zr₂B and (b) Nb₂B; AIMD simulations at 350 K for (c) Zr₂B, (d) Nb₂B, (e) Zr₂BS₂, and (f) Nb₂BS₂.

下载: 全尺寸图片幻灯片

图 3 (a) Zr₂BS₂和(b) Nb₂BS₂能带结构; (c) Zr₂BS₂和(d) Nb₂BS₂态密度

Fig. 3. Band structures of (a) Zr₂BS₂ and (b) Nb₂BS₂; DOS of (c) Zr₂BS₂ and (d) Nb₂BS₂.

下载: 全尺寸图片幻灯片

图 4 (a) Zr₂BS₂和(b) Nb₂BS₂结构模型及不同位点的吸附能; Zr₂BS₂ (0 1 0)截面的(c) Li和(d) Na不同位点的差分电荷密度; Nb₂BS₂ (0 1 0)截面的(e) Li和(f) Na不同位点的差分电荷密度

Fig. 4. Structural model of (a) Zr₂BS₂ and (b) Nb₂BS₂ with adsorption energies at different sites; differential charge density for Li and Na at different sites on the (0 1 0) plane of (c), (d) Zr₂BS₂ and (e), (f) Nb₂BS₂.

下载: 全尺寸图片幻灯片

图 5 350 K下(a) Zr₂BS₂Li₂, (b) Zr₂BS₂Na₂, (c) Nb₂BS₂Li₂和(d) Nb₂BS₂Na₂在0 ps和8 ps时的AIMD模拟结构模型

Fig. 5. AIMD-simulated structural models at 0 ps and 8 ps for (a) Zr₂BS₂Li₂, (b) Zr₂BS₂Na₂, (c) Nb₂BS₂Li₂, and (d) Nb₂BS₂Na₂ at 350 K.

下载: 全尺寸图片幻灯片

图 6 (a) Zr₂BS₂和(b) Nb₂BS₂表面扩散路径; Zr₂BS₂表面(c) Li和(d) Na扩散势垒; Nb₂BS₂表面(e) Li和(f) Na扩散势垒

Fig. 6. Surface diffusion paths of (a) Zr₂BS₂ and (b) Nb₂BS₂; diffusion barriers for Li and Na on the surface of (c), (d) Zr₂BS₂ and (e), (f) Nb₂BS₂.

下载: 全尺寸图片幻灯片

图 7 (1 1 0)截面的(a) Zr₂BS₂Li₂, (b) Zr₂BS₂Na₂, (c) Nb₂BS₂Li₂和(d) Nb₂BS₂Na₂电子局域函数

Fig. 7. ELF on the (1 1 0) plane of (a) Zr₂BS₂Li₂, (b) Zr₂BS₂Na₂, (c) Nb₂BS₂Li₂, and (d) Nb₂BS₂Na₂.

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图 8 (a) Zr₂BS₂Na_x和(b) Nb₂BS₂Na_x开路电压

Fig. 8. Open-circuit voltage of (a) Zr₂BS₂Nax and (b) Nb₂BS₂Na_x.

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表 1 Zr₂BS₂, Nb₂BS₂和MoS₂的弹性常数、杨氏模量、泊松比计算结果及文献[38]结果

Table 1. Calculated results of elastic constants, Young’s modulus, Poisson’s ratio of Zr₂BS₂, Nb₂BS₂, and MoS₂, and the results from Ref. [38].

System	C₁₁/ (N·m^–1)	C₂₂/ (N·m^–1)	C₁₂/ (N·m^–1)	$ E_{x(y)}^{\rm 2D} $/ (N·m^–1)	$ v_{x(y)}^{2{\text{D}}} $
Zr₂BS₂	131.1	131.1	28.1	125.1	0.21
Nb₂BS₂	197.2	197.2	43.0	187.8	0.22
MoS₂	135.4	135.4	30.6	128.4	0.23
MoS₂^[38]	132.3	132.3	32.8	124.1	0.25

下载: 导出CSV

[1]	Dusastre V, Martiradonna L 2017 Nat. Mater. 16 15 Google Scholar
[2]	Tian J J, Xue Q F, Yao Q, Li N, Christoph J, Brabec, Hin L Y 2020 Adv. Energy Mater. 10 2000183 Google Scholar
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[4]	Barre A, Deguilhem B, Grolleau S, Gérard M, Suard F, Riu D 2013 J. Power Sources 241 680 Google Scholar
[5]	Wang Y X, Liu B, Li Q Y, Cartmell S, Ferrara S, Deng Z Q, Xiao J 2015 J. Power Sources 286 330 Google Scholar
[6]	Jin L M, Shen C, Shellikeri A, Wu Q, Zheng J S, Andrei P, Zhang J G, Zheng J P 2020 Energy Environ. Sci. 13 2341 Google Scholar
[7]	Noori A, El-Kady M F, Rahmanifar M S, Kaner R B, Mousavi M F 2019 Chem. Soc. Rev. 48 1272 Google Scholar
[8]	Soltani M, Beheshti S H 2021 J. Energy Storage 34 102019 Google Scholar
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[10]	Fang Y J, Xiao L F, Chen Z X, Ai X P, Cao Y L, Yang H X 2018 Electrochem. Energy Rev. 1 294 Google Scholar
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[12]	Zhang B K, Zhou J, Guo Z L, Peng Q, Sun Z M 2020 Appl. Surf. Sci. 500 144248 Google Scholar
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[20]	Khaledialidusti R, Khazaei M, Wang V, Miao N, Si C, Wang J, Wang J 2021 J. Phys.: Condens. Matter 33 155503 Google Scholar
[21]	Liang B C, Ma N G, Wang Y H, Wang T R, Fan J 2022 Appl. Surf. Sci. 599 153927 Google Scholar
[22]	Mehta V, Saini H S, Srivastava S, Kashyap M K, Tankeshwar K 2019 J. Phys. Chem. C 123 25052 Google Scholar
[23]	Li D Q, Chen X F, Xiang P, Du H Y, Xiao B B 2020 Appl. Surf. Sci. 501 144221 Google Scholar
[24]	Wang Y H, Ma N G, Liang B C, Fan J 2022 Appl. Surf. Sci. 596 153619 Google Scholar
[25]	Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169 Google Scholar
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[48]	Aydinol M K, Kohan A F, Ceder G, Cho K, Joannopoulos J 1997 Phys. Rev. B 56 1354 Google Scholar
[49]	Eames C, Islam M S 2014 J. Am. Chem. Soc. 136 16270 Google Scholar
[50]	Yang E, Ji H, Kim J, Kim H, Jung Y 2015 Phys. Chem. Chem. Phys. 17 5000 Google Scholar

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