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化一个石-伊米达酸框架和范德瓦尔斯二氧化碳的相互作用以优化吸附性分离

Lik H Wee¹, Steven Vandenbrande², Sven M J Rogge²

¹Centre for Surface Chemistry and Catalysis Characterisation and Application Team (COK-kat), KU Leuven, Celestijnenlaan 200F, Leuven B3001, Belgium.

Journal of the American Chemical Society

|February 17, 2021

概括

一种新的材料,COK-17,通过增强的相互作用选择性地吸附二氧化碳 (CO2) 而不是甲 (CH4). 这种灵活的焦化物 - 胺酸框架对生物气改造等气体分离应用具有前景.

科学领域:

材料科学
化学工程
吸附科学

背景情况:

二氧化碳 (CO2) 和甲 (CH4) 的分子分离对于生物气体升级,碳捕获和天然气净化至关重要.
现有的吸附剂在实现高选择性和二氧化碳分离能力方面面临挑战.

研究的目的:

引入一种具有增强二氧化碳亲和力的新型焦化物 - 胺酸框架 (ZIF),即COK-17.
研究COK-17中选择性二氧化碳吸附的机制.

主要方法:

对COK-17框架的综合和描述.
用X射线衍射和瑞特维尔德精细化进行结构分析.
周期密度函数理论 (DFT) 的计算和广大规范蒙特卡洛 (GCMC) 模拟用于吸附研究.

主要成果:

对于COK-17来说,它具有灵活的结构,既有闭孔的阶段,也有开孔的阶段.
选择性二氧化碳吸附是由伦敦分散力和替代物的相互作用驱动的.
与ZIF-8和ZIF-71等基准ZIF材料相比,CO2/CH4的分离性能更好.

结论:

由于其独特的结构特征和功能化,COK-17是一种高效的选择性二氧化碳吸收剂.
这些发现为开发高效气体分离工艺的先进材料提供了新的途径.

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