在功能组 (F,Cl,OH) 的影响下,在Y2C MXene中可逆储存
Thanasee Thanasarnsurapong1, Suchanuch Sringamprom1, Weekit Sirisaksoontorn2
1Department of Physics, Faculty of Science, Kasetsart University, Chatuchak, Bangkok, 10900, Thailand.
Scientific reports
|October 24, 2024
概括
裸体Y2C和Y2C(OH) 2 MXenes显示出对储存的希望. 这些材料具有显著的储能,Y2C达到高达5.041重量%,Y2C (OH) 2高达3.477重量%.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学计算化学
- 纳米技术 纳米技术
背景情况:
- MXenes是一种2D材料类,在储能方面具有潜在的应用.
- 高效的储存对于开发清洁能源技术至关重要.
- 了解分子与MXene表面的相互作用是优化存储容量的关键.
研究的目的:
- 为了研究赤裸Y2C和终结Y2CT2 (T=O,OH,F) MXenes的储存潜力.
- 使用ab initio分子动力学模拟吸附和脱吸行为.
- 在基于Y2C的材料上探索H2分子的相互作用机制.
主要方法:
- 使用密度函数理论 (DFT) 的计算.
- 最初的分子动力学模拟用于模拟吸附/脱吸.
- 进行了预测状态密度 (PDOS) 分析,以了解H2-MXene相互作用.
主要成果:
- 只有赤裸的Y2C和Y2C(OH) 2表现出库巴斯型相互作用,这对于有效的储存至关重要.
- 裸体Y2C的最大H2储存容量为5.041重量%,可逆容量为2.036重量%.
- Y2C(OH) 2的最大气储能量为3.477 wt%,可逆储能量为1.769 wt%.
结论:
- 确定了Y2C和Y2C(OH) 2 MXenes作为储存应用的实际候选者.
- 特定终端的存在 (例如,OH) 影响储能能力和可逆性.
- DFT和分子动力学模拟为设计先进的存材料提供了宝贵的见解.
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