Identical Composition and Distinct Performance: How ZIF-8 Polymorphs’ Structures Affect the Adsorption/Separation of Ethane and Ethene,Journal of Chemical & Engineering Data

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Identical Composition and Distinct Performance: How ZIF-8 Polymorphs’ Structures Affect the Adsorption/Separation of Ethane and Ethene
Journal of Chemical & Engineering Data ( IF 2.0 ) Pub Date : 2021-08-16 , DOI: 10.1021/acs.jced.1c00322
Qia Ke ₁ , Yifan Duan ₁ , Yiran Ji ₁ , Daohui Zhao ₂ , Haoqing Zhang ₁ , Chongxiong Duan ₃ , Libo Li ₁ , Yanying Wei ₁

Affiliation

Zeolitic imidazolate frameworks (ZIFs) can separate olefins from paraffin with very little energy consumption, which is critical for the chemical industry. They can form a large diversity of polymorphs, which show identical chemical formulas but distinct olefin/paraffin separation performance. The adsorption and separation of ethane/ethene on several ZIF-8 polymorphs, some recently synthesized in experiments, were studied by grand canonical Monte Carlo and ideal adsorbed solution theory simulations in this work. These two methods yielded consistent results, which also agree with experiments. The adsorption mechanism, especially the relationship between the spatial arrangement of the metal and ligand in these polymorphs and the adsorption of olefins/paraffin, was revealed via in-depth investigation of the simulation data. The adsorption of ethane/ethene and propane/propene was compared to further elucidate that the low pressure uptake well correlates with ZIF–gas interaction, for example, the heat of adsorption and Henry coefficient, while high pressure uptake correlates with the ZIFs’ geometrical structures, such as porosity or accessible surface area. The adsorption competition between ethane and ethene in the mixture and the separation performance of the ZIF polymorphs were also investigated. Our work could help understand how ZIFs’ structures affect their olefin/paraffin adsorption behavior and develop nanoporous materials with improved separation performance.

中文翻译：

相同的成分和不同的性能：ZIF-8 多晶型物的结构如何影响乙烷和乙烯的吸附/分离

沸石咪唑酯骨架 (ZIF) 可以以极低的能耗从石蜡中分离烯烃，这对化学工业至关重要。它们可以形成多种多晶型物，显示出相同的化学式，但具有不同的烯烃/石蜡分离性能。在这项工作中，通过正则蒙特卡罗和理想吸附溶液理论模拟研究了乙烷/乙烯在几种 ZIF-8 多晶型物上的吸附和分离，其中一些是最近在实验中合成的。这两种方法产生了一致的结果，这也与实验相符。吸附机理，特别是这些多晶型物中金属和配体的空间排列与烯烃/石蜡吸附之间的关系，通过深入研究模拟数据。对乙烷/乙烯和丙烷/丙烯的吸附进行比较，以进一步阐明低压吸收与 ZIF-气体相互作用，例如吸附热和亨利系数，而高压吸收与 ZIF 的几何结构相关，例如孔隙率或可接近的表面积。还研究了混合物中乙烷和乙烯之间的吸附竞争和 ZIF 多晶型物的分离性能。我们的工作有助于了解 ZIF 的结构如何影响其烯烃/石蜡吸附行为，并开发具有改进分离性能的纳米多孔材料。

更新日期：2021-09-09

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