使用脂肪族等网状 MOF 通过改变超分子相互作用来逆转苯/环己烷的选择性,ACS Applied Materials & Interfaces

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使用脂肪族等网状 MOF 通过改变超分子相互作用来逆转苯/环己烷的选择性
ACS Applied Materials & Interfaces ( IF 8.3 ) Pub Date : 2021-06-24 , DOI: 10.1021/acsami.1c08823
Lauren K Macreadie _{1,

2} , Omid T Qazvini ₃ , Ravichandar Babarao _{4,

5}

Affiliation

有效的固态吸附材料，例如金属有机框架 (MOF)，依靠定制的空隙空间来选择性吸附混合物中的一种成分。这在分离具有挑战性的混合物（如苯 (Bz) 和环己烷 (Cy)）时尤为重要，因为这需要非常昂贵且能源密集的过程。使用庞大的“3D-linkers”来构建 MOF 导致材料具有独特的轮廓孔形状，因此可以显着控制客体吸附偏好。对这些选择性偏好的调查是确定适合工业分离的材料的关键，并且是目前尚未充分探索的领域。在这里，我们提供了深入研究，探索平面和 3D 连接器之间的选择性路径以及它们对吸附 Cy 或 Bz 的偏好。₄ O(pdc) ₃ ]（pdc = 双环 [1.1.1] 戊烷-1,3-二羧酸酯）、CUB-5 和 MOF-5 进行了探索。MOF-5 在低压下表现出对 Cy 吸附的选择性偏好，这与普遍的看法相反，而 CUB-5 和 3DL-MOF-1 是 Bz 选择性的。DFT-D3 计算和突破性模拟探索了这种行为，并强调 CUB-5 和 MOF-5 作为未来分离材料的有力候选者。

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Reversing Benzene/Cyclohexane Selectivity through Varying Supramolecular Interactions Using Aliphatic, Isoreticular MOFs

Effective solid-state adsorbent materials, such as metal organic frameworks (MOFs), rely upon tailored void spaces for selective adsorption of one component from a mixture. This is particularly crucial when separating challenging mixtures such as benzene (Bz) and cyclohexane (Cy) requiring a highly expensive and energy intensive process. Employing bulky “3D-linkers” to construct MOFs leads to materials with unique, contoured pore shapes which consequently allow for significant control over guest adsorption preferences. Investigation into these selectivity preferences is key to identifying suitable materials for industrial separations and is an area currently underexplored. Here, we provide an in-depth investigation exploring the selectivity path between planar and 3D-linkers and their preference to adsorb either Cy or Bz. To validate this principle, the adsorption selectivity of Cy and Bz in 3DL-MOF-1 ([Zn₄O(pdc)₃] (pdc = bicylo[1.1.1]pentane-1,3-dicarboxylate), CUB-5, and MOF-5 was explored. MOF-5 exhibits a selective preference for Cy adsorption at low pressures, contrary to popular belief, while CUB-5 and 3DL-MOF-1 are Bz selective. DFT-D3 calculations and breakthrough simulations explore this behavior and highlight CUB-5 and MOF-5 as strong candidates for future separation materials.

更新日期：2021-07-07

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