Noble gas separation by microporous materials is a promising alternative to energy-intensive cryogenic distillation method by reducing the separation cost; however, developing novel microporous materials with excellent noble gas separation performance is still challenging due to closing chemical and physical properties among the gases. In this study, we propose to separate the noble gases (He, Ne, Ar, Kr and Xe) utilizing a metal organic framework (MOF), named SIFSIX-3-Zn, with ultra-micron sized 1-dimenssional (1D) channels (3.84 Å). Density functional theory (DFT) calculations reveal that the 1D channels provide significant adsorption potential differences among the noble gas molecules in various sizes: the larger the molecular size, the stronger the adsorption potential. Grand canonical Monte Carlo (GCMC) simulations verify that the MOF exhibits exceptional equilibrium separation performance of noble gases. Remarkably, Xe/He and Xe/Ne adsorption selectivity can be as high as 645 and 596, respectively, at 298 K and 10 kPa. While Xe/Kr selectivity in mixed gas is around 12 with a Xe adsorption amount of about 2.27 mmol/g at 273 K and 100 kPa, making SIFSIX-3-Zn one of the promising materials for equilibrium separation of Xe/Kr mixtures.

中文翻译：

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具有一维通道的MOF分离稀有气体

通过降低分离成本，通过微孔材料进行稀有气体分离是能源密集型低温蒸馏方法的一种有前途的替代方法。然而，由于封闭的化学和物理性质，开发具有优异的稀有气体分离性能的新型微孔材料仍然具有挑战性。在这项研究中，我们建议使用名为SIFSIX-3-Zn的金属有机骨架（MOF）和超微米尺寸的1维（1D）通道分离稀有气体（He，Ne，Ar，Kr和Xe） （3.84Å）。密度泛函理论（DFT）计算表明，一维通道在各种大小的稀有气体分子之间提供了显着的吸附电势差：分子大小越大，吸附电势越强。大经典蒙特卡洛（GCMC）模拟证明，MOF具有稀有气体的出色平衡分离性能。值得注意的是，在298 K和10 kPa下，Xe / He和Xe / Ne的吸附选择性分别高达645和596。混合气体中Xe / Kr的选择性约为12，在273 K和100 kPa下Xe的吸附量约为2.27 mmol / g，这使SIFSIX-3-Zn成为Xe / Kr混合物平衡分离的有前途的材料之一。