期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 23, 期 32, 页码 17693-17702出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d1cp03017e
关键词
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资金
- National Natural Science Foundation of China [11304128]
- China Postdoctoral Science Foundation [2016M601689]
- Postgraduate Research & Practice Innovation Program of Jiangsu Province in China [KYCX21_3470]
This study evaluates the ternary pentagonal BCN monolayer as a compelling anode material for metal ion batteries, showing favorable metallic behaviors, large storage capacity, and low energy barrier. The wrinkled structure of penta-BCN is demonstrated to be beneficial for improving battery energy density and cycle life, indicating its great potential as an anode material.
With the increasing demand for sustainable and clean energies, seeking high-capacity density electrode materials applied in rechargeable metal-ion batteries is urgent. In this work, using first-principles calculations, we evaluate the ternary pentagonal BCN monolayer as a compelling anode material for metal ion batteries. Calculations show that the penta-BCN monolayer has favorable metallic behaviors after adsorbing Li (Na) atoms. More interestingly, the saturated adsorption systems provide a large storage capacity of 2183.12 (1455.41) mA h g(-1) for Li (Na) ions. A low energy barrier of 0.14 (0.16) eV for Li (Na) diffusion is observed, being smaller than the reported other two-dimensional anode materials. Also, the wrinkled structure of penta-BCN has been demonstrated to be very beneficial to improve the energy density and cycle life of batteries. The calculated low open-circuit voltage and peculiar surface area expansion together with the thermal stability of saturated intercalation structures, further indicate that the penta-BCN monolayer has great potential as the anode material for Li (Na) ion batteries.
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