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TiB₄和SrB₈单层:用于Li/Na/K/Ca离子电池的高容量和零应变类阳极材料

Yunxin Wang¹, Sisi Liang¹, Juncheng Tian¹

¹Nanchang Key Laboratory of Photoelectric Conversion and Energy Storage Materials, Nanchang Institute of Technology, Nanchang 330099, China. jphu@nit.edu.cn.

Physical chemistry chemical physics : PCCP

|January 19, 2024

概括

两种新的二维材料TiB4和SrB8显示出作为各种离子电池的阳极的巨大潜力. 它们的高存储能力和离子插入过程中最小的结构变化表明它们的性能和循环稳定性非常好.

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
计算材料科学科学计算材料科学

背景情况:

电池阳极的关键性能指标包括存储容量,开放电路电压 (OCV),扩散障碍和晶格参数变化.
二维 (2D) 材料为提高电池阳极性能提供了有希望的新途径.
离子电池 (LIB) 和非离子电池 (NLIB) 是重要的储能技术.

研究的目的:

研究二维TiB4和SrB8材料作为LIB和NLIB的阳极的适用性.
根据存储容量,电导率,扩散障碍,平均OCV和结构稳定性来评估它们的性能.

主要方法:

使用第一原则计算来模拟和分析TiB4和SrB8单层的特性.
计算的重点是离子吸附,扩散障碍,平均OCV和离子间隔时的晶格参数变化.

主要成果:

TiB4的存储容量为Li,Na,K的588 mAh/g,Ca的1176 mAh/g. TiB4的存储容量为588 mAh/g,Ca的1176 mAh/g.
SrB8显示和Na的容量为308 mAh/g,K的容量为462 mAh/g,Ca的容量为616 mAh/g.
这两种材料都有低的扩散屏障,良好的电导率,低的平均OCV,在离子间隔过程中表现出最小的晶格参数变化 (<0.7%),表明出色的速率能力和循环稳定性.

结论:

TiB4和SrB8单层是各种离子电池的极端材料,包括Li,Na,K和Ca.
他们的卓越性能指标表明了下一代高性能和稳定的储能设备的潜力.

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