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离子电池的S功能化MXene阳极的相位过渡和电化学特性:一项第一原则调查

Kun Han¹, Yuhuan Ji¹, Qianku Hu¹

¹Henan Key Laboratory of Materials on Deep-Earth Engineering, School of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo 454003, China. hqk@hpu.edu.cn.

Physical chemistry chemical physics : PCCP

|June 19, 2024

概括

新的S功能化MXenes显示出作为高性能离子电池 (LIB) 的阳极材料的前景. 这些材料提供更低的能源障碍和增强的稳定性,用于更快的充电和更大的能量储存.

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:

高性能离子电池 (LIB) 需要先进的阳极材料来改善能量存储.
MXenes 是一种有前途的二维材料类,用于储能应用.

研究的目的:

通过使用第一原则计算,研究S功能化MXenes (M2CS2) 作为LIBs的阳极材料的潜力.
系统地评估各种S功能化MXenes的储存特性,包括扩散障碍,电压和容量.

主要方法:

通过第一原则计算,研究了M2CS2 MXenes的电子结构,扩散途径和化行为.
最初的分子动力学模拟用于观察和确认离子吸附过程中预测的结构相位过渡.

主要成果:

在10个M2CS2MXenes中,Ti2CS2和V2CS2被确定为LIB阳极的最佳候选者.
与M2CO2和M2CF2相比,M2CS2 MXenes具有较低的扩散能量障碍 (0.260.32 eV),使得充电/放电速度更快.
在离子吸附过程中预测并确认了可逆结构相位过渡,提高了循环稳定性和存储能力.

结论:

具有S功能的MXenes,特别是Ti2CS2和V2CS2,显示出作为LIBs的高性能阳极材料的巨大潜力.
观察到的可逆结构相位过渡有助于显著提高这些M2CS2阳极的电化学性能和稳定性.

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