Here, a 2-fold interpenetrated metal–organic framework (MOF) was synthesized by imidazole derivative and carboxyl co-ligands, which features nonpolar pore environment with accessible N/O sorption sites, resulting in the suitable pore sizes (8.78 Å × 11.45 Å) to optimally interact with CH and CH compared to CH. The CH- and CH-selective phenomena were rigorously studied by combining pure-component sorption isotherms, ideal adsorbed solution theory (IAST) calculations, molecular simulations and breakthrough curves. The MOF exhibits high CH uptake (53.6 cm g at 10 kPa and 298 K) and benchmark CH/CH selectivity (17.1), surpassing all of the reported porous materials for CH/CH separation. Molecular simulations revealed both nonpolar pore environment and accessible O/N sites synergistically “match” better with CH and CH to provide stronger multiple interactions than CH. Experimental breakthrough curves and transient breakthrough simulations revealed that the MOF not only can realize one-step CH purification (purity ≥ 99.9%) from various ratios of CH/CH and CH/CH mixtures with great recyclability, but also greatly increase the purity of CH (such as from 28.5% to 87.7% for 2/5 CH/CH mixture).

中文翻译：

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一种在非极性孔中具有 O/N 活性位点的分离 MOF，用于从 C2H6 或 C3H6 混合物中一步纯化 C2H4

在这里，由咪唑衍生物和羧基共配体合成了2重互穿金属有机骨架（MOF），其具有非极性孔隙环境和可接近的N/O吸附位点，从而产生了合适的孔径（8.78 Å × 11.45 Å） ) 与 CH 相比，与 CH 的相互作用最佳。通过结合纯组分吸附等温线、理想吸附溶液理论 (IAST) 计算、分子模拟和突破曲线，对 CH 和 CH 选择性现象进行了严格研究。 MOF 表现出高 CH 吸收率（在 10 kPa 和 298 K 下为 53.6 cm g）和基准 CH/CH 选择性 (17.1)，超过了所有报道的用于 CH/CH 分离的多孔材料。分子模拟显示，非极性孔隙环境和可及的O/N位点与CH和CH更好地协同“匹配”，以提供比CH更强的多重相互作用。实验突破曲线和瞬态突破模拟表明，MOF不仅可以从各种比例的CH/CH和CH/CH混合物中实现CH的一步纯化（纯度≥99.9%），且具有良好的可回收性，而且大大提高了CH的纯度（例如对于 2/5 CH/CH 混合物，从 28.5% 到 87.7%）。