Nanoporous framework materials are a promising class of materials for energy-efficient technology of xenon/krypton separation by physisorption. Many studies on Xe/Kr separation by adsorption have focused on the determination of structure/property relationships, the description of theoretical limits of performance, and the identification of top-performing materials. Here, we provide a study based on a high-throughput screening of the adsorption of Xe, Kr, and Xe/Kr mixtures in 12 020 experimental MOF materials, to provide a better comprehension of the thermodynamics behind Xe/Kr separation in nanoporous materials and the microscopic origins of Xe/Kr selectivity at both low and ambient pressure.

中文翻译：

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基于高通量筛选的氙/氪分离热力学探索

纳米多孔骨架材料是一类很有前途的材料，可用于通过物理吸附分离氙/氪的节能技术。许多关于通过吸附分离 Xe/Kr 的研究都集中在确定结构/性能关系、描述性能的理论极限以及识别性能最佳的材料。在这里，我们提供了一项基于对 Xe、Kr 和 Xe/Kr 混合物在 12 020 种实验 MOF 材料中吸附的高通量筛选的研究，以更好地理解纳米多孔材料中 Xe/Kr 分离背后的热力学和在低压和环境压力下 Xe/Kr 选择性的微观起源。