Thermodynamic Exploration of Xenon/krypton Separation Based on a High-Throughput Screening

09 March 2021, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

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 fo- cused on the determination of structure/property relationships, the description of theoretical limits of performance, and the identification of top-performing materials. Here, we provided a study based on high-throughput screening of the adsorption of Xe, Kr, and Xe/Kr mixtures in 12,020 experimental MOFs materials, in order 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.

Keywords

adsorption
gas separation materials
metal-organic frameworks (MOFs)

Supplementary materials

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