高等学校化学学报2024，Vol.45Issue(6)：85-92,8.DOI:10.7503/cjcu20240043
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
摘要
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分类
化学化工引用本文复制引用
王文春,马天赐,刘春生..二维半导体R57-BN作为钠离子电池阳极材料的理论研究[J].高等学校化学学报,2024,45(6):85-92,8.基金项目
国家自然科学基金(批准号:61974068)资助. Supported by the National Natural Science Foundation of China(No.61974068). （批准号:61974068）
