V4C3 MXene:一种II型节点线半金属,具有作为Mg离子电池的高性能阳极材料的潜力
Ali Sufyan1, Ghulam Abbas1, Muhammad Sajjad2
1Applied Physics, Division of Materials Science, Department of Engineering Sciences and Mathematics, Luleå, University of Technology, Luleå, SE-97187, Sweden.
ChemSusChem
|November 27, 2023
概括
一种新的MXene类材料V4C3显示出作为离子电池的拓半金属阳极的前景. 它独特的拓特征和增强的导电性,即使在氧化后,也提供卓越的电化学性能和容量保留.
科学领域:
- 材料科学 材料科学 材料科学
- 凝聚物质物理学 凝聚物质物理学
- 电化学 电化学 电化学
背景情况:
- 离子电池 (MIB) 是一个有前途的下一代储能技术.
- MXene材料为电化学应用提供了独特的特性.
- 探索具有增强拓和电化学特性的新材料对于推进电池技术至关重要.
研究的目的:
- 用密度函数理论 (DFT) 模拟来研究V4C3及其氧化物对应物的拓性质.
- 评估V4C3作为Mg离子电池的阳极材料的潜力.
- 了解氧气功能化对材料拓和电化学行为的影响.
主要方法:
- 用密度函数理论 (DFT) 模拟来探索电子带结构和拓特征.
- 对时间逆转和空间逆转对称的分析,以确定拓保护.
- 对Mg离子电池应用的特定容量,开放电路电压和间隙迁移能量障碍的计算.
主要成果:
- V4C3单层表现出拓II型节点线半金属特性,受到基本对称的保护.
- 氧功能化 (V4C3O2) 保持了拓特征,同时提高了电导率.
- V4C3表现出高特异容量 (894.73 mAh/g),氧化时损耗最小 (789.33 mAh/g),性能优于V2C.
- 观察到适度的开放电路电压和有利的间隙能量障碍 (0.290.63 eV).
结论:
- V4C3是一种拓强大的材料,具有作为Mg离子电池的阳极的绝佳潜力.
- 该材料的拓增强和稳定的电化学性能使其成为储能材料的强大候选者.
- 氧气功能化提供了一条进一步调整和提高基于V4C3的阳极性能的途径.
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