Theoretical study of two-dimensional BeB<sub>2</sub> monolayer as anode material for magnesium ion batteries

Li Xin-Yue; Gao Guo-Xiang; Gao Qiang; Liu Chun-Sheng; Ye Xiao-Juan

doi:10.7498/aps.73.20240134

Abstract

Rechargeable lithium-ion batteries as the main energy storage equipment should possess high power density, excellent reversible capacity, and long cycle life. However, due to the high cost and dendrite growth of Li, searching for non-Li-ion batteries is urgent. Compared with lithium, magnesium has abundant resources, small ionic radius, and high energy density. Therefore, magnesium-ion batteries (MIBs) can serve as the next generation metal-ion batteries. Two-dimensional materials based on Be or B element acting as the anode of metal-ion batteries always exhibit high theoretical storage capacity. Using first-principles calculations, we systematically explore the potential of BeB₂ as MIBs anode. The optimized BeB₂ monolayer structure shown in Fig. (a) consists of two atomic layers, where each Be atom is coordinated with six B atoms, and each B atom is coordinated with three Be atoms.The lattice constants are a = b = 3.037 Å with a thickness of 0.554 Å. From the phonon spectrum calculations, the absence of imaginary modes indicates the dynamic stability of BeB₂ monolayer. The presence of a Dirac cone further suggests the excellent conductivity (Fig.(b)). Three stable adsorption sites (Be₁: top of Be atoms; Be₂ and B₂: bottom of Be and B atoms) are labeled in Fig. (a). Taking symmetry into account, we consider three pathways to evaluate the migration of Mg atom on BeB₂ monolayer (Fig.(c)). The corresponding lowest diffusion energy barrier is 0.04 eV along Path III. The stable configuration with the maximum adsorption Mg concentration is shown in Fig.(d), which generates a theoretical capacity of 5250 mA·h·g^–1. The calculated average open-circuit voltage is 0.33 V. Based on ab initio molecular dynamics simulations, the total energy of BeB_2, with Mg adsorbed, fluctuates within a narrow range, suggesting that BeB₂ can sustain structural stability after storing Mg at room temperature (Fig.(e)). Finally, for practical application, we investigate the adsorption and diffusion behavior of Mg on bilayer BeB₂. Three configurations are considered: AA stacking (overlapping of Be atoms in upper layer with Be atoms in lower layer), AB stacking (overlapping of Be atoms in upper layer with B atoms in lower layer), and AC stacking (overlapping of Be atoms in upper layer with B—B bonds in lower layer). The most stable configuration is AB stacking (shown in Fig.(f)) with the interlayer spacing of 3.12 Å and the binding energy of –120.97 meV/atom. Comparing with the BeB₂ monolayer structure, the adsorption energy of Mg is –2.24 eV for Be₁, –1.38 eV for B₅ site, and –1.90 eV for B₄ site, while the lowest diffusion energy barrier is 0.13 eV along the path of B₅-Be₃-B₅. Therefore, according to the above-mentioned properties, we believe that BeB₂ monolayer can serve as an excellent MIBs anode material.

Keywords:

Authors and contacts

1.
College of Integrated Circuit Science and Engineering, Nanjing University of Posts and Telecommunications, Nanjing 210023, China
2.
College of Electronic and Optical Engineering, Nanjing University of Posts and Telecommunications, Nanjing 210023, China

Corresponding author: Ye Xiao-Juan, yexj@njupt.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 61974068).

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References

[1]	Perveen T, Siddiq M, Shahzad N, Ihsan R, Ahmad A, Shahzad M I 2020 Renewable Sustainable Energy Rev. 119 109549 Google Scholar
[2]	Ma Y, Doeff M M, Visco S J, Jonghe L C D 1993 J. Electrochem. Soc. 140 2726 Google Scholar
[3]	Hwang J Y, Myung S T, Sun Y K 2017 Chem. Soc. Rev. 46 3529 Google Scholar
[4]	Rajagopalan R, Tang Y G, Ji X B, Jia C K, Wang H Y 2020 Adv. Funct. Mater. 30 1909486 Google Scholar
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图 1 (a) BeB₂单层结构的俯视图及侧视图, 红色框架展示了BeB₂单层的初级原胞结构, h表示 BeB₂单层的厚度; BeB₂单层的声子谱(b)、能带结构(c)以及分态密度图(d)

Figure 1. (a) Top and side views of BeB₂ monolayer. Red frame represents the primary cell structure of BeB₂, and h represents the thickness of BeB₂ monolayer. (b) Phonon spectra, (c) electronic band structures, (d) partial density of states of BeB₂ monolayer.

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图 2 BeB₂表面所有可能的吸附点位

Figure 2. All the possible adsorption sites of BeB₂ monolayer.

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图 3 Mg²⁺吸附在 Be₁位的差分电荷密度分布俯视图 (a)和侧视图 (b); BeB₂单层(c)以及Mg²⁺吸附在Be₁位的BeB₂ (d)的分态密度图

Figure 3. Top (a) and side (b) views of charge density difference for Mg²⁺ absorbed at Be₁ site; partial density of states of BeB₂ monolayer (c) and BeB₂ with Mg²⁺ adsorbed at Be₁ site (d).

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图 4 Mg²⁺在 BeB₂表面的扩散路径俯视图, 分别对应路径 Ⅰ (a), II (c), Ⅲ (e); 对应路径的扩散势垒路径Ⅰ (b), II (d), Ⅲ (f). 插图为 Mg²⁺扩散的侧视图

Figure 4. (a), (c), (e) Top views of Mg²⁺ diffusion paths on BeB₂ surface, corresponding to path Ⅰ, II, and Ⅲ, respectively; (b), (d), (e) diffusion barriers of path Ⅰ, II, and Ⅲ. Insets are side views of Mg²⁺ diffusion pathways.

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图 5 不同吸附浓度的Mg_xBeB₂体系完全优化后的俯视图和侧视图　(a) MgBeB₂; (b) Mg₂BeB₂; (c) Mg₃BeB₂

Figure 5. Top and side views of different configurations after full optimization: (a) MgBeB₂; (b) Mg₂BeB₂; (c) Mg₃BeB₂.

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图 6 (a) 平均吸附能随吸附浓度变化的曲线; (b) Mg_xBeB₂形成能曲线; (c) MgBeB₂, Mg₂BeB₂和 Mg₃BeB₂的ELF侧视图; (d) 吸附Mg²⁺的BeB₂单层的开路电压; (e) Mg₃BeB₂在 300 K条件下分子动力学模拟 10 ps 后的能量曲线, 插图为模拟结束时体系的俯视图及侧视图

Figure 6. (a) Variation of average adsorption energy with the concentration of adsorbed Mg; (b) formation energy of Mg_xBeB₂; (c) side views of electron function localization for MgBeB₂, Mg₂BeB₂ and Mg₃BeB₂, respectively; (d) OCV of BeB₂ monolayer with different Mg concentration; (e) total energy variation of Mg₃BeB₂ during ab initio molecular dynamics at 300 K. Inset exhibits the top and side snapshots at the end of 10 ps.

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图 7 (a) AA, (b) AB和(c) AC堆叠的双层BeB₂的俯视图和侧视图

Figure 7. Top and side views of bilayer BeB₂ with stacking of (a) AA, (b) AB, and (c) AC.

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图 8 (a) AB堆叠的双层BeB₂层间结合能随双分子层间距的变化曲线; (b) AB堆叠的双层BeB₂所有可能的吸附点位

Figure 8. (a) The variation of interlayer binding energy of bilayer BeB₂ in AB stacking mode with interlayer spacing; (b) all possible adsorption sites of bilayer BeB₂ in AB stacking mode.

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图 9 双层BeB₂各层的扩散路径俯视图, 分别对应上层 (a)、中层(c)、下层(e), 以及对应路径的扩散势垒: 上层(b)、中层(d)、下层(f)

Figure 9. Top view of diffusion paths in each region of bilayer BeB₂ in AB stacking, corresponding to the upper layer (a), middle layer (c), and lower layer (e); the diffusion barriers corresponding to the paths: upper layer (b), middle layer (d), and lower layer (f).

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表 1 Mg²⁺在 BeB₂表面上不同吸附点位的吸附能及转移电荷数量

Table 1. Adsorption energy at different sites and the charge transfers of Mg²⁺ on BeB₂ monolayer.

Adsorption site	E_ads/eV	ΔQ/e
Be₁	–2.67	0.29
Be₂	–2.24	0.20
B₂	–2.16	0.18

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表 2 几种镁离子电池阳极材料与BeB₂的性能对比 (*标识为实验数据)

Table 2. Comparison of several two-dimensional materials with BeB₂ as MIBs anode (*experimental results).

阳极材料	吸附能/eV	扩散势垒/eV	理论容量/(mA·h·g^–1)	平均开路电压/V	体积膨胀率/%
BeB₂	–2.67	0.04	5250	0.33	2
β₁₂ borophene^[6]	–0.696	0.97	2480	—	—
χ₃ borophene^[6]	–0.199	—	2400	—	—
Be₂B^[9]	–0.7	0.1	7436	0.29	0.3
α-beryllene^[18]	–0.24	0.099	5956	0.24	–0.18
Si₂BN^[19]	–1.22	0.08	648	0.67	—
BSi^[20]	–2.34	0.86	2749	0.84	—
Arsenene^[21]	2.48	0.21	1429	0.83	<16
B-MoS₂^[22]	–0.024	0.6	921	0.154	2.67
B₄₀^[23]	—	0.20	744	5.5	—
*TiP₂O₇^[24]	—	0.62	72*	2.4*	3.2*
*Ge₅₇Bi₄₃^[25]	—	—	847.5*	0.32—0.35*	—
Ge^[26]	—	0.7	1476	0.241	–178
*Mg₂Ga₅^[27]	—	—	290*	0.01—0.7*	—
*Nano-Bi^[28]	—	—	350*	0—0.25*	—
*石墨^[29]	—	—	22*	0.15*	—
*RGO/Bi^[30]	—	—	372*	0.25*	—

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map

[1]	Perveen T, Siddiq M, Shahzad N, Ihsan R, Ahmad A, Shahzad M I 2020 Renewable Sustainable Energy Rev. 119 109549 Google Scholar
[2]	Ma Y, Doeff M M, Visco S J, Jonghe L C D 1993 J. Electrochem. Soc. 140 2726 Google Scholar
[3]	Hwang J Y, Myung S T, Sun Y K 2017 Chem. Soc. Rev. 46 3529 Google Scholar
[4]	Rajagopalan R, Tang Y G, Ji X B, Jia C K, Wang H Y 2020 Adv. Funct. Mater. 30 1909486 Google Scholar
[5]	Lin J Y, Yu T, Han F J J, Yang G C 2020 Wiley Interdiscip. Rev. Comput. Mol. Sci. 10 e1473 Google Scholar
[6]	Mortazavi B, Rahaman O, Ahzi S, Rabczuk T 2017 Appl. Mater. Today 8 60 Google Scholar
[7]	Yeoh K H, Chew K H, Chu Y Z, Yoon T L, Rusi, Ong D S 2019 J. Appl. Phys. 126 125302 Google Scholar
[8]	Ullah S, Denis P A, Sato F 2017 Appl. Mater. Today 9 333 Google Scholar
[9]	Ye X J, Gao Q, Cao H B, Wang X H, Liu C S 2023 Appl. Phys. Lett. 122 223902 Google Scholar
[10]	Wan M Q, Zhao S Q, Zhang Z Y, Zhou N G 2022 J. Phys. Chem. C 126 9642 Google Scholar
[11]	Wu Y, Hou J 2022 Phys. Chem. Chem. Phys. 24 14953 Google Scholar
[12]	Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys. Condens. Matter 14 2717 Google Scholar
[13]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[14]	Zhang G X, Tkatchenko A, Paier J, Appel H, Scheffler M 2011 Phys. Rev. Lett. 107 245501 Google Scholar
[15]	Tkatchenko A, Scheffler M 2009 Phys. Rev. Lett. 102 073005 Google Scholar
[16]	Govind N, Petersen M, Fitzgerald G, King-Simith D 2003 Comput. Mater. Sci. 28 250 Google Scholar
[17]	Henkelman G, Jónsson H 2000 J. Chem. Phys. 113 9978 Google Scholar
[18]	Gao Q, Ye X J, Liu C S 2023 Phys. Chem. Chem. Phys. 25 6519 Google Scholar
[19]	Panigrahi P, Mishra S B, Hussain T, Nanda B. R. K, Ahuja Rajeev 2020 ACS Appl. Nano Mater. 3 9055 Google Scholar
[20]	Xiao C, Tang X Q, Peng J F, Ding Y H 2021 Appl. Surf. Sci. 563 150278 Google Scholar
[21]	Khan A A, Muhammad I, Ahmad R, Ahmad L 2021 Ionics 27 4819 Google Scholar
[22]	Wu D H, Yang B C, Zhang S R, Ruckenstein E Chen H Y 2021 J. Colloid Interface Sci. 597 401 Google Scholar
[23]	Shakerzadeh E, Kazemimoghadam F 2021 Appl. Surf. Sci. 538 148060 Google Scholar
[24]	Xiong F Y, Jiang Y L, Cheng L, Yu R H, Tan S S, Tang C, Zuo C L, An Q Y, Zhao Y L, Gaumet J J, Mai L Q 2022 Interdiscip. Mater. 1 140 Google Scholar
[25]	Zhang Z H, Song M J, Si C H, Cui W R, Wang Y 2023 eScience 3 100070 Google Scholar
[26]	Malyi O. I, Tan T. L, Manzhos S 2013 J. Power Sources 233 341 Google Scholar
[27]	Wang L, Welborn S S, Kumar H, Li M N, Wang Z Y, Shenoy V B, Detsi E 2019 Adv. Energy Mater. 9 1902086 Google Scholar
[28]	Shao Y Y, Gu M, Li X Y, Nie Z M, Zuo P J, Li G S, Liu T B, Xiao J Cheng Y W, Wang C M, Zhang J G, Liu J 2014 Nano Lett. 14 255 Google Scholar
[29]	God C, Bitschnau B, Kapper K, Lenardt C, Schmuck M , Mautner F, Koller S 2017 RSC Adv. 7 14168
[30]	Penki T R, Valurouthu G, Shivakumara S, Sethuraman V A, Munichandraiah N 2018 New J. Chem. 42 5996 Google Scholar

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Theoretical study of two-dimensional BeB₂ monolayer as anode material for magnesium ion batteries

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Corresponding author: Ye Xiao-Juan, yexj@njupt.edu.cn

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Theoretical study of two-dimensional BeB2 monolayer as anode material for magnesium ion batteries

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Corresponding author: Ye Xiao-Juan, yexj@njupt.edu.cn

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Theoretical study of two-dimensional BeB₂ monolayer as anode material for magnesium ion batteries