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高性能基于V的MBene阳极的自上而下的设计,用于/离子电池

Shaohan Li¹, Weiwei Sun^2,3, Tingwei Zhu⁴

¹School of Materials Science and Engineering, Southeast University, Nanjing, 211189, China. jinyu@seu.edu.cn.

Physical chemistry chemical physics : PCCP

|February 5, 2024

概括

研究人员设计了用于储能的新2D V4B6材料. V4B6S2作为离子电池阳极具有前景,为先进的能源应用提供高容量和稳定性.

科学领域:

材料科学材料科学材料科学
储能储能储能储能储能储能
两维材料是二维的材料.

背景情况:

二维 (2D) 具有重要的能源应用潜力.
的可调节电子状态可以提高MBenes的电化学性能.
现有的MBenes (例如,M2B2) 由于有限的原子层,经常遭受不稳定和不良的机械性能.

研究的目的:

设计和预测具有增强稳定性和电化学性能的新型2D V4B6材料.
探索不同终点 (Cl,O,S) 对V4B6特性的影响.
为下一代离子电池阳极确定有前途的二维材料.

主要方法:

使用了自上而下的设计方法与全球搜索相结合,以确定稳定的家长V4AB6阶段.
研究了2D V4B6结构的形成和脱皮可行性.
分析了表面功能化对机械和电化学特性的影响.

主要成果:

成功设计和预测稳定的2D V4B6结构,P合MAB相显示高稳定性和合成性.
由于弱V-P结合,证明了2D V4B6的易形成和脱皮.
确定了2D V4B6S2作为离子电池 (LIB) 的高电位阳极材料,其理论容量为297 mA h g-1,扩散障碍低 (0.166 eV),开通电路电压低 (0.136 V).

结论:

该研究提出了一种新的策略,用于从父结构设计二维材料,并通过组合和表面功能调整它们的特性.
2D V4B6材料,特别是V4B6S2,与许多现有的MXenes和过渡金属硫化物相比,在LIB阳极中提供了更好的性能.
这项研究为开发用于储能应用的先进二维金属离子阳极提供了洞察力.

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