在部分相互透的MOF中增强CO2捕获:功能组,毛孔大小和固体阻碍的协同效应
Sen Liu1, Maohuai Wang2, Shuxian Wei1
1College of Science, China University of Petroleum, Qingdao, Shandong 266580, PR China.
Journal of colloid and interface science
|July 22, 2023
概括
金属有机框架 (MOFs) 显示了增强的二氧化碳捕获. 功能组,毛孔大小和固体障碍的协同效应提高了性能,UPC-OSO3-steric显示出更高的二氧化碳去除能力和选择性.
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:
- 大气二氧化碳水平的上升需要先进的二氧化碳捕获技术.
- 金属有机框架 (MOF) 提供了独特的多孔结构,非常适合吸附剂开发.
- 优化MOF属性对于有效的二氧化碳去除至关重要.
研究的目的:
- 研究功能组,孔径大小和硬质障碍对MOF中二氧化碳捕获性能的协同效应.
- 设计和评估一系列用于增强二氧化碳吸附的新型MOF (UPC-XX).
- 阐明负责提高二氧化碳捕获能力和选择性的潜在机制.
主要方法:
- 使用理论计算来设计和分析一系列部分相互透的MOF (UPC-XX).
- 系统地调查功能组的引入,毛孔大小的改变和固体阻碍对吸附性质的影响.
- 分析孔隙特征,气体分布,同质热和范德瓦尔斯/库伦相互作用,以了解吸附机制.
主要成果:
- 功能组增强了极性,创造了更多的吸附点,增加了二氧化碳捕获能力.
- 优化毛孔大小增加了吸附部位的暴露,抵消了功能组的减少.
- 绝缘阻碍提炼了吸附点的分布,从而进一步提高了产能.
- UPC-OSO3-steric在1.0 bar,298 K. 时实现了12.69 mmol/g的二氧化碳捕获能力,具有高的CO2/N2 (1142.41) 和CO2/CH4 (507.42) 选择性.
结论:
- 功能组,毛孔大小和硬质障碍之间的协同作用显著提高了MOF的二氧化碳捕获性能.
- UPC-MOFs,特别是UPC-OSO3-steric,是非常有希望的吸附材料,可以有效地捕获二氧化碳.
- 理论计算为优化针对性气体吸附应用的MOF结构提供了宝贵的见解.
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