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首先研究B₇N₅作为K离子电池的高容量电极材料

Yu Xiong¹, Yuhang Wang¹, Ninggui Ma¹

¹Department of Materials Science and Engineering, City University of Hong Kong, Hong Kong, China. junfan@cityu.edu.hk.

Physical chemistry chemical physics : PCCP

|July 20, 2023

概括

B7N5单层显示出作为离子电池 (KIB) 的高容量阳极材料的前景,提供出色的性能和稳定性. 这种材料具有超高的理论容量,使其成为KIB储能技术的重大进步.

科学领域:

材料科学材料科学材料科学
电化学电化学电化学
计算化学计算化学

背景情况:

离子电池 (KIB) 是一个有希望的,低成本的储能替代离子电池.
在KIB的开发中,一个重大挑战是高性能电极材料的稀缺性.
B7N5单层被研究为KIBs的潜在阳极材料.

研究的目的:

通过使用第一原则计算,评估B7N5单层作为KIBs的阳极材料的潜力.
评估B7N5在KIB应用中的吸附性能,理论容量,离子扩散,导电性和结构稳定性.

主要方法:

用密度函数理论 (DFT) 的计算来研究B7N5单层.
为,和离子计算了吸附能量,扩散屏障和电压配置.
在离子吸附后分析了电子结构和晶格稳定性.

主要成果:

B7N5对K,Li和Na具有负吸附能量,对K.有偏好的双层吸附.
预测KIB的超高理论容量为1471.5 mA h g−1,归因于空电子轨道和最小的晶格不匹配.
K离子具有高扩散率 (0.10 eV屏障),低开放电路电压 (0.14 V),半导体B7N5在K吸附时变为金属,增强导电性. 结构稳定性仅在1.32%的格子变化下得到维持.

结论:

B7N5单层显示出作为离子电池的稳定,高容量的阳极材料的特殊潜力.
它独特的吸附特性和电子特性有助于优越的电化学性能.
B7N5为推进下一代储能解决方案提供了一个有前途的途径.

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