中国物理B ›› 2023, Vol. 32 ›› Issue (9): 96303-096303.doi: 10.1088/1674-1056/acd623

所属专题： SPECIAL TOPIC — Smart design of materials and design of smart materials

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

Man Liu(刘曼)1,†, Zishuang Cheng(程子爽)1,†, Xiaoming Zhang(张小明)1,‡, Yefeng Li(李叶枫)1, Lei Jin(靳蕾)1, Cong Liu(刘丛)1, Xuefang Dai(代学芳)1, Ying Liu(刘影)1,§, Xiaotian Wang(王啸天)2,¶, and Guodong Liu(刘国栋)1,£   

  1. 1 State Key Laboratory of Reliability and Intelligence of Electrical Equipment, and School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130, China;
    2 School of Physical Science and Technology, Southwest University, Chongqing 400715, China
  • 收稿日期:2023-04-07 修回日期:2023-05-15 接受日期:2023-05-17 发布日期:2023-09-01
  • 通讯作者: Xiaoming Zhang, Ying Liu, Xiaotian Wang, Guodong Liu E-mail:zhangxiaoming87@hebut.edu.cn;ying_liu@hebut.edu.cn;xiaotianwang@swu.edu.cn;gdliu1978@126.com
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 12274112), the Overseas Scientists Sponsorship Program of Hebei Province of China (Grant No. C20210330), and the State Key Laboratory of Reliability and Intelligence of Electrical Equipment of Hebei University of Technology (Grant No. EERI PI2020009).

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

Man Liu(刘曼)1,†, Zishuang Cheng(程子爽)1,†, Xiaoming Zhang(张小明)1,‡, Yefeng Li(李叶枫)1, Lei Jin(靳蕾)1, Cong Liu(刘丛)1, Xuefang Dai(代学芳)1, Ying Liu(刘影)1,§, Xiaotian Wang(王啸天)2,¶, and Guodong Liu(刘国栋)1,£   

  1. 1 State Key Laboratory of Reliability and Intelligence of Electrical Equipment, and School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130, China;
    2 School of Physical Science and Technology, Southwest University, Chongqing 400715, China
  • Received:2023-04-07 Revised:2023-05-15 Accepted:2023-05-17 Published:2023-09-01
  • Contact: Xiaoming Zhang, Ying Liu, Xiaotian Wang, Guodong Liu E-mail:zhangxiaoming87@hebut.edu.cn;ying_liu@hebut.edu.cn;xiaotianwang@swu.edu.cn;gdliu1978@126.com
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 12274112), the Overseas Scientists Sponsorship Program of Hebei Province of China (Grant No. C20210330), and the State Key Laboratory of Reliability and Intelligence of Electrical Equipment of Hebei University of Technology (Grant No. EERI PI2020009).

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摘要： 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 eV/0.055 eV/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 mAh/g, 622 mAh/g, 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.

关键词: dumbbell silicene, density functional theory, anode materials, ion batteries

Abstract: 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 eV/0.055 eV/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 mAh/g, 622 mAh/g, 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.

Key words: dumbbell silicene, density functional theory, anode materials, ion batteries

中图分类号:  (First-principles theory)

  • 63.20.dk
73.22.-f (Electronic structure of nanoscale materials and related systems) 82.47.Cb (Lead-acid, nickel-metal hydride and other batteries) 96.15.Pf (Physical properties of materials)