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 R 57-BN as Anode Material of Sodium-ion Battery

作　　者：王文春 马天赐 刘春生[1] WANG Wenchun;MA Tianci;LIU Chunsheng(College of Electronic and Optical Engineering,Nanjing University of Posts and Telecommunications,Nanjing 210023,China)

机构地区：[1]南京邮电大学电子与光学工程学院,南京210023

出　　处：《高等学校化学学报》2024年第6期107-119,共13页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金(批准号:61974068)资助。

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.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 

分 类 号：O641[理学—物理化学] O646[理学—化学]