理解MOFs中开放金属位点在苯/环己烷混合物高效分离中的作用
Understanding the Role of Open Metal Sites in MOFs for the Efficient Separation of Benzene/Cyclohexane Mixtures
AI总结：
本研究通过巨正则蒙特卡洛模拟，评估了三种含开放金属位点的MOFs对苯/环己烷混合物的分离性能，发现其具有高负载能力和优异分离效果。
摘要：
分离C6环状碳氢化合物，特别是苯和环己烷，由于它们相似的物理化学性质，构成了一个重大的工业挑战。我们在巨正则系综中进行了蒙特卡洛模拟，以获取三种具有配位不饱和金属位点的金属有机框架（Ni-MOF-74、Ni-ClBBTA和Ni-ClBTDD）中苯和环己烷的吸附性质和分离性能数据。分析了这些MOFs的分离性能，并与不同性质吸附剂的文献数据进行了比较，展示了其优越的性能。此外，我们探索了这种有效分离的分子起源，考察了孔填充机制、客体分子与金属中心的相互作用以及每种吸附质的相互相互作用。我们的结果强调，所选吸附剂具有显著的负载能力，能够在混合物中高效分离这两种化合物，具有非凡的效果。
英文摘要：
Separating C6 cyclic hydrocarbons, specifically benzene and cyclohexane, presents a significant industrial challenge due to their similar physicochemical properties. We conducted Monte Carlo simulations in the Grand-Canonical ensemble to acquire adsorption properties and separation performance data for benzene and cyclohexane in three metal-organic frameworks featuring coordinatively unsaturated metal sites (Ni-MOF-74, Ni-ClBBTA, and Ni-ClBTDD). The separation performance of these MOFs was analyzed and compared with literature data for adsorbents of different natures, demonstrating superior performance. Additionally, we explored the molecular origins of this effective separation, examining the pore-filling mechanism, interaction of guest molecules with metal centers, and mutual interactions of each adsorbate. Our results highlight that the selected adsorbents, with remarkable loading capacity, can efficiently separate both compounds in a mixture with exceptional effectiveness.
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