First-principles study of MBene-based high-performance anode materials for ion batteries

DUAN Kun; CHEN Jian; KANG Yao; WANG Xudong; YAO Man

doi:10.7498/aps.74.20250251

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

Authors and contacts

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

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

FullText HTML

References

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Cited By

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

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

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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

Figure 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.

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

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

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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

Figure 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.

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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

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

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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

Figure 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.

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

Figure 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

Figure 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

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[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
[3]	Akkerman Q A, Gandini M, Stasio F D, Rastogi P, Palazon F, Bertoni G, Ball J M, Prato M, Petrozza A, Manna L 2016 Nat. Energy 2 16194 Google Scholar
[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
[9]	Choi N S, Chen Z, Freunberger S A, Ji X, Sun Y K, Amine K, Yushin G, Nazar L F, Cho J, Bruce P G 2012 Angew. Chem. Int. Ed. 51 9994 Google Scholar
[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
[11]	Li F, Tang Q 2019 ACS Appl. Nano Mater. 2 7220 Google Scholar
[12]	Zhang B K, Zhou J, Guo Z L, Peng Q, Sun Z M 2020 Appl. Surf. Sci. 500 144248 Google Scholar
[13]	Liu X, Ge X L, Dong Y, Fu K, Meng F B, Si R H, Zhang M H, Xu X W 2020 Mater. Chem. Phys. 253 123334 Google Scholar
[14]	Zhang B K, Zhou J, Sun Z M 2022 J. Mater. Chem. A 10 15865 Google Scholar
[15]	Guo Z L, Zhou J, Sun Z M 2017 J. Mater. Chem. A 5 23530 Google Scholar
[16]	Zha X H, Xu P, Huang Q, Du S, Zhang R Q 2020 Nanoscale Adv. 2 347 Google Scholar
[17]	Ma N G, Wang T R, Li N, Li Y R, Fan J 2022 Appl. Surf. Sci. 571 151275 Google Scholar
[18]	Jia J, Li B J, Duan S Q, Cui Z, Gao H T 2019 Nanoscale 11 20307 Google Scholar
[19]	Zhou J, Palisaitis J, Halim J, Dahlqvist M, Tao Q, Persson I, Hultman L, Persson P O Å, Rosen J 2021 Science 373 801 Google Scholar
[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
[26]	Kresse G, Furthmüller J 1996 Comput. Mater. Sci. 6 15 Google Scholar
[27]	Blöchl P E 1994 Phys. Rev. B 50 17953 Google Scholar
[28]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758 Google Scholar
[29]	Perdew J P, Ernzerhof M, Burke K 1996 J. Chem. Phys. 105 9982 Google Scholar
[30]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[31]	Grimme S 2006 J. Comput. Chem. 27 1787 Google Scholar
[32]	Gonze X, Lee C 1997 Phys. Rev. B 55 10355 Google Scholar
[33]	Togo A, Tanaka I 2015 Scr. Mater. 108 1 Google Scholar
[34]	Paier J, Hirschl R, Marsman M, Kresse G 2005 J. Chem. Phys. 122 234102 Google Scholar
[35]	Yuan X, Zhang Z Y, He Y P, Zhao S Q, Zhou N G 2022 J. Phys. Chem. C 126 91 Google Scholar
[36]	Yan B Z, Lu C J, Zhang P G, Chen J, He W, Tian W B, Zhang W, Sun Z M 2020 Mater. Today Commun. 22 100713 Google Scholar
[37]	Chen Z H, Huang S W, Yuan X, Gan X L, Zhou N G 2021 Appl. Surf. Sci. 544 148861 Google Scholar
[38]	Singh S, Espejo C, Romero A H 2018 Phys. Rev. B 98 155309 Google Scholar
[39]	Andrew R C, Mapasha R E, Ukpong A M, Chetty N 2012 Phys. Rev. B 85 125428 Google Scholar
[40]	Born M, Huang K 1996 Dynamical Theory of Crystal Lattices (New York: Oxford University Press) pp129–165
[41]	Shu H B, Li F, Hu C L, Liang P, Cao D, Chen X S 2016 Nanoscale 13 2918 Google Scholar
[42]	Zhang X M, Yu Z M, Wang S S, Guan S, Yang H Y, Yao Y G, Yang S A 2016 J. Mater. Chem. A 4 15224 Google Scholar
[43]	Meng Q Q, Ma J L, Zhang Y H, Li Z, Hu A, Kai J J, Fan J 2018 J. Mater. Chem. A 6 13652 Google Scholar
[44]	Meng Q Q, Ma J L, Zhang Y H, Li Z, Zhi C Y, Hu A, Fan J 2018 Nanoscale 10 3385 Google Scholar
[45]	Shukla V, Jena N K, Naqvi S R, Luo W, Ahuja R 2019 Nano Energy 58 877 Google Scholar
[46]	Gao S L, Hao J B, Zhang X H, Li L, Zhang C L, Wu L Y, Ma X G, Lu P F, Liu G 2021 Comput. Mater. Sci. 200 110776 Google Scholar
[47]	Urban A, Seo D H, Ceder G 2016 npj Comput. Mater. 2 16002 Google Scholar
[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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