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首页> 外文期刊>ACS applied materials & interfaces >[BMIM][PF6] Incorporation Doubles CO2 Selectivity of ZIF-8: Elucidation of Interactions and Their Consequences on Performance
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[BMIM][PF6] Incorporation Doubles CO2 Selectivity of ZIF-8: Elucidation of Interactions and Their Consequences on Performance

机译：[BMIM] [PF6]掺入可将ZIF-8的CO2选择性提高一倍：阐明相互作用及其对性能的影响

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摘要

Experiments were combined with atomically detailed simulations and density functional theory (DFT) calculations to understand the effect of incorporation of an ionic liquid (IL), 1-n-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF6]), into a metal organic framework (MOF with a zeolitic imidazolate framework), ZIF-8, on the CO2 separation performance. The interactions between [BMIM] [PF6] and ZIF-8 were examined in deep detail, and their consequences on CO2/CH4, CO2/N-2, and CH4/N-2 separation have been elucidated by using experimental measurements complemented by DFT calculations and atomically detailed simulations. Results suggest that IL-MOF interactions strongly affect the gas affinity of materials at low pressure, whereas available pore volume plays a key role for gas adsorption at high pressures. Direct interactions between IL and MOF lead to at least a doubling of CO2/CH4 and CO2/N-2 selectivities of ZIF-8. These results provide opportunities for rational design and development of IL-incorporated MOFs with exceptional selectivity for target gas separation applications.
机译：将实验与原子详细的仿真和密度泛函理论（DFT）计算相结合，以了解将离子液体（IL）1-正丁基-3-甲基咪唑六氟磷酸酯（[BMIM] [PF6]）掺入硅中的影响。金属有机骨架（MOF具有沸石咪唑酸酯骨架），ZIF-8，对CO2的分离性能。 [BMIM] [PF6]和ZIF-8之间的相互作用进行了更详细的研究，并通过使用DFT补充的实验测量来阐明它们对CO2 / CH4，CO2 / N-2和CH4 / N-2分离的影响计算和原子详细模拟。结果表明，IL-MOF相互作用在低压下强烈影响材料的气体亲和力，而有效孔体积对于高压下的气体吸附起关键作用。 IL和MOF之间的直接相互作用导致ZIF-8的CO2 / CH4和CO2 / N-2选择性至少翻倍。这些结果为合理设计和开发掺有IL的MOF提供了机会，并且具有针对目标气体分离应用的卓越选择性。

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