双金属Ti2NbC2MXene作为金属离子电池的阳极材料:功能组的影响
Rodrigo Ponce Perez1, Jonathan Guerrero Sanchez1, Maria G Moreno Armenta1
1Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México Ensenada B.C CP 22800 Mexico rponce@ens.cnyn.unam.mx moreno@ens.cnyn.unam.mx.
RSC advances
|August 28, 2025
概括
氧化Ti2Nb2C2MXene作为储能的阳极材料表现出色. 这种功能化的MXene显示了,和离子的高理论重力度.
科学领域:
- 材料科学
- 电化学
- 计算化学
背景情况:
- 电池的阳极材料很有前途.
- 表面功能显著影响MXene的性能.
- 了解功能组效应对于优化能量储存至关重要.
研究的目的:
- 研究表面功能群对Ti2Nb2C2MXene的影响.
- 对和土电池的电化学活性进行评估.
- 确定最佳的功能来提高能量储存.
主要方法:
- 密度函数理论 (DFT) 的计算.
- 对功能组 (O,Cl,F,OH) 的吸附位点进行分析.
- 电子性能和金属离子间隔的评估.
主要成果:
- H3位点是O,Cl,F和OH功能化的最佳位置.
- 所有功能化的MXenes都表现出金属行为.
- Ti2Nb2C2(OH) 2不适用;Cl和F功能化的MXenes具有低容量 (<100 mAh g-1) 和不稳定性.
- Ti2Nb2C2O2 MXene具有极好的性能,具有高容量的Li (274 mAh g-1),Na (219 mAh g-1) 和Mg (438 mAh g-1).
结论:
- 氧化Ti2Nb2C2MXene是一种非常有前途的阳极材料.
- 表面功能化决定了电化学性能.
- Ti2Nb2C2O2 MXene具有与低原子重量MXenes相比较的竞争力储能能力.
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