AA-stacked borophene-graphene bilayer as an anode material for alkali-metal ion batteries with a superhigh capacity

Liang, Yi-Bo; Liu, Zhao; Wang, Jing; Liu, Ying

doi:10.1088/1674-1056/ac7859

Cited by 3 publications

(1 citation statement)

References 52 publications

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“…[13][14][15][16][17][18] With the continuous improvement of synthesis methods, various anode materials for ion batteries have been developed, like graphite, h-BN, silicon materials, TMDs, MXenes, and so forth. [19][20][21][22][23][24][25][26][27][28][29][30][31][32] However, current battery designs also face several challenges, such as better cycling performance, higher power density and energy density, and better safety. Therefore, there is an urgent demand for the development of anode materials with better performances.…”

Section: Introductionmentioning

confidence: 99%

Two-dimensional dumbbell silicene as a promising anode material for (Li/Na/K)-ion batteries

et al. 2023

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Rechargeable ion batteries require anode materials with excellent performance, presenting a key challenge for researchers. This paper explores the potential of using two-dimensional dumbbell silicene as an anode material for alkali metal ion batteries through density functional theory (DFT) calculations. Our findings demonstrate that alkali metal ions have negative adsorption energies on dumbbell silicene, and the energy barriers for Li/Na/K ion diffusion are as low as 0.032/0.055/0.21 eV, indicating that metal ions can easily diffuse across the entire surface of dumbbell silicene. Additionally, the average open circuit voltages of dumbbell silicene as anode for Li-ion, Na-ion, and K-ion batteries are 0.42 V, 0.41 V, and 0.60 V, respectively, with corresponding storage capacities of 716, 622, and 716 mAh/g. These results suggest that dumbbell silicene is an ideal anode material for Li-ion, Na-ion, and K-ion batteries, with high capacity, low open circuit voltage, and high ion diffusion kinetics. Moreover, our calculations show that the theoretical capacities obtained using DFT-D2 are higher than those obtained using DFT-D3, providing a valuable reference for subsequent theoretical calculations.

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Section: Introductionmentioning

confidence: 99%

Two-dimensional dumbbell silicene as a promising anode material for (Li/Na/K)-ion batteries

et al. 2023

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Recent advances in 2D anode materials for Na-ion batteries from a theoretical perspective

Verma,

Jamdagni,

Kumar

et al. 2023

Critical Reviews in Solid State and Materials Sciences

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Theoretical Prediction of Nitrogen-Oxygen-anchored Monatomic Copper-doped Graphene as an Anode for Alkaline Ion Batteries

Hu Jun-Ping,

Liang Si-Si,

Duan Hui-Xian

et al. 2025

Acta Phys. Sin.

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Reasonably designing high-capacity novel electrode materials is key to further enhancing the energy density of ion batteries. Graphene has been considered one of the most promising candidates for anodes in ion batteries. However, the weak interaction between pure graphene and the corresponding ions results in a low theoretical capacity. Based on this, this paper employs first-principles calculations to assess the viability of two-dimensional Cu/NO2G, a single-atom copper-doped graphene anchored by nitrogen and oxygen, as an anode material for Li/Na/K-ion batteries. The results show that Cu/NO2G is stable in terms of thermodynamics, and kinetics. It maintains good conductivity before and after the adsorption of Li/Na/K, with theoretical capacities of 1639.9 mAh/g for lithium, 2025.8 mAh/g for sodium, and 1157.6 mAh/g for potassium. During the embedding process of Li/Na/K, the lattice constant changes minimally (less than 1%), indicating excellent cycling stability. Additionally, the migration energy barriers for Li, Na, and K on the surface of Cu/NO2G are 0.339 eV, 0.209 eV, and 0.098 eV, respectively, demonstrating its superior rate performance. In summary, these results provide a solid theoretical foundation for the rational design of metal single-atom doped graphene as a novel anode material for alkali metal ion batteries.

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AA-stacked borophene-graphene bilayer as an anode material for alkali-metal ion batteries with a superhigh capacity

Cited by 3 publications

References 52 publications

Two-dimensional dumbbell silicene as a promising anode material for (Li/Na/K)-ion batteries

Two-dimensional dumbbell silicene as a promising anode material for (Li/Na/K)-ion batteries

Recent advances in 2D anode materials for Na-ion batteries from a theoretical perspective

Theoretical Prediction of Nitrogen-Oxygen-anchored Monatomic Copper-doped Graphene as an Anode for Alkaline Ion Batteries

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