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基于MOF的材料在直接捕获空气 (DAC) 应用中对ppm级的CO2的实用性

Lirong Li¹, Zhiping Xiao², Chengwei Xu²

¹School of Electrical, Energy and Power Engineering, YangZhou University, Yangzhou, Jiangsu, 225127, China; Department of Mechanical and Aerospace Engineering, The Hong Kong University of Science and Technology, Clear Water Bay. Kowloon, Hong Kong, China.

Environmental research

|September 13, 2024

概括

金属有机框架 (MOFs) 在二氧化碳 (CO2) 除去方面表现有前途. 由于最佳孔径大小和极性功能组,ZIF-69 MOF在二氧化碳捕获方面表现出色,在直接捕获空气的应用中表现优于其他.

科学领域:

材料科学材料科学材料科学
化学工程是化学工程的重要组成部分.
环境科学环境科学

背景情况:

金属有机框架 (MOF) 因其高容量和选择性而被认为具有捕获二氧化碳的潜力.
然而,它们在低 (ppm) CO2 度的有效性和孔径大小和电荷的影响对于直接捕获空气 (DAC) 仍未得到充分研究.

研究的目的:

通过先进的模拟方法,选MOF以有效的ppm级二氧化碳吸收.
为了研究孔隙景观和静电相互作用对DAC应用中MOF中CO2吸附的影响.

主要方法:

采用大规范蒙特卡洛 (GCMC) 模拟与密度函数理论加U (DFT + U) 进行电荷计算.
分析了三个家族 (ZIF,UIO,CAU-10,MIL-125) 的八个MOF,重点关注毛孔大小,腔径和功能组贡献.

主要成果:

孔径有限 (PLD) ~1.5倍CO2大小和大腔径 (LCD) <10 Å的MOF显示出强烈的封闭效应.
极性功能组和金属离子通过静电相互作用显著增强CO2粘附.
在小孔/中观察到最佳的CO2结合,其次是极性群/金属离子,然后是更大的孔.

结论:

凭借其小孔 (7.5 Å) 和-Cl 组,ZIF-69表现出卓越的二氧化碳捕获性能.
具有最佳6 Å孔的CAU-10显示了下一个最佳性能.
这些发现为设计适用于DAC系统中有效去除二氧化碳的MOF提供了关键的见解.

关键词:

绑定网站绑定网站封闭效应的封闭效应直接捕获空气,可以直接捕获空气.静电贡献静电贡献金属有机框架的框架.

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