二维半导体R57-BN作为钠离子电池阳极材料的理论研究
Theoretical Research of Two-dimensional Semiconductor R57-BN as Anode Material of Sodium-ion Battery
王文春 1马天赐 1刘春生1
作者信息
- 1. 南京邮电大学电子与光学工程学院,南京 210023
- 折叠
摘要
预测了一种由硼氮元素组成的五边形、七边形二维半导体结构——R57-BN,并基于第一性原理计算对R57-BN作为钠离子电池阳极材料的电化学性能进行了研究.结果表明,R57-BN具有良好的动力学和热力学稳定性,其用作钠离子电池阳极时具有很高的理论比容量(662.40 mA·h/g).钠在R57-BN表面的扩散势垒低至0.55 eV,保证了R57-BN的快速充放电性能.此外,吸附钠原子后,R57-BN表现出由半导体向金属性质的转变,保证了其良好的导电性.同时,R57-BN具有较低的平均开路电压(0.50 V),符合阳极材料的合理电压范围(0.1～1.0 V).该研究表明,单层R57-BN具有作为钠离子电池阳极材料的潜力,为开发储钠阳极材料提供一个良好的研究思路.
Abstract
As promising alternatives to lithium-ion batteries(LIBs),sodium-ion batteries(SIBs)have garnered significant interest owing to the abundant resources,low cost,and similar storage mechanism with LIBs.However,the lack of suitable anode materials is a major bottleneck of SIBs.Two-dimensional(2D)materials are promising anode materials for batteries due to their large surface area and short diffusion paths.In this paper,a pentagonal and heptagonal 2D semiconductor structure R57-BN composed of B and N atom was predicted,and the electrochemical properties of R57-BN as anode material of SIBs were studied based on first-principles calculations.2D R57-BN shows great stability in dynamic and thermodynamic aspects.The computation results reveal that Na atom can be adsorbed on R57-BN without clustering,and the adsorbed energy of Na-ion on the R57-BN is 1.55 eV.Even at low intercalated Na concentration,the Na adsorbed R57-BN system demonstrates metallic characteristics,showing good electronic conductivity.The diffusion barrier of Na diffusion on the surface of R57-BN is as low as 0.55 eV.Meanwhile,R57-BN has high specific capacity(662.40 mA·h/g)and suitable average open circuit voltage(VOC,0.50 V).Based on the above results,R57-BN can serve as a potential anode material for SIBs.The present research can provide a good theoretical basis and thus conduce to guiding the developing of good Na storage materials,and also supply strong background for experimental researches.
关键词
第一性原理/二维材料/电极材料/金属离子电池Key words
First-principle calculation/Two-dimensional material/Electrode material/Metal-ion battery引用本文复制引用
出版年
2024
国家科技期刊平台
NSTL
万方数据