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• W4386859563 startingPage "8116" @default.
• W4386859563 abstract "Recycling Kr and Xe from used nuclear fuel (UNF) is conducive to regenerating economy and protecting the environment, and it is urgent to screen or design high-performance cutting-edge metal-organic framework (MOF) materials for Kr/Xe adsorption separation. After grand canonical Monte Carlo (GCMC) simulations of Kr/Xe adsorption separation on 11,000 frameworks in CoRE MOFs (2019), the important structure-adsorption property relationship (SAPR) was induced; that is, the porosity (φ) at 0.30-0.40, LCD/PLD at 1.00-1.49, density (ρ) range between 1.20 and 2.30 g/cm3, and PLD at 2.40-3.38 Å can be utilized to screen for high-performance G-MOFs and hMOFs. In addition, the key genes (metal nodes and linkers) of MOFs determining the Kr/Xe adsorption separation were data-mined by a machine learning technique, which were assembled into novel MOFs. After comprehensive consideration of thermal stability and the adsorbent performance score (APS), eight promising MOFs on Kr/Xe separation with the APS more than 1290.89 were screened out and assembled, which are better than most of the reported frameworks. Note that the adsorption isotherms of these MOFs on Kr and Xe belong to type I curve with the thermodynamic equilibrium mechanism on Kr/Xe based on the confinement effect. Furthermore, according to the electronic structure calculations of the independent gradient model based on Hirshfeld partition (IGMH) and energy decomposition analysis, it is found that the interactions between guests and frameworks are vdW forces with dominant induction energy (Eind). In addition, the electrostatic potential gradients of frameworks are generally linearly negative correlated with Kr uptakes. Therefore, both the geometrical and electronic structures dominate the adsorption separation performance on Kr/Xe. Interestingly, these eight MOFs are also suitable for the separation of CH4/H2 with considerable selectivities and CH4 uptakes of up to 2566.67 and 3.04 mmol/g, respectively. Herein, the accurately constructed SAPR and material genomics strategy should be helpful for the experimental discovery of novel MOFs on Kr/Xe separation experimentally." @default.
• W4386859563 created "2023-09-20" @default.
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• W4386859563 date "2023-09-19" @default.
• W4386859563 modified "2023-09-30" @default.
• W4386859563 title "Combination of High-Throughput Screening and Assembly to Discover Efficient Metal–Organic Frameworks on Kr/Xe Adsorption Separation" @default.
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• W4386859563 cites W1978525600 @default.
• W4386859563 cites W1980662828 @default.
• W4386859563 cites W1980704616 @default.
• W4386859563 cites W1983694578 @default.
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• W4386859563 cites W1991808881 @default.
• W4386859563 cites W1993636798 @default.
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• W4386859563 cites W2003625819 @default.
• W4386859563 cites W2009845070 @default.
• W4386859563 cites W2014116460 @default.
• W4386859563 cites W2024016382 @default.
• W4386859563 cites W2026466407 @default.
• W4386859563 cites W2030971064 @default.
• W4386859563 cites W2032100925 @default.
• W4386859563 cites W2038117078 @default.
• W4386859563 cites W2039342899 @default.
• W4386859563 cites W2040729909 @default.
• W4386859563 cites W2041573093 @default.
• W4386859563 cites W2044591029 @default.
• W4386859563 cites W2047913461 @default.
• W4386859563 cites W2049692419 @default.
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• W4386859563 cites W2062269633 @default.
• W4386859563 cites W2063716026 @default.
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• W4386859563 cites W2086575969 @default.
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• W4386859563 cites W2094344985 @default.
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• W4386859563 cites W2152787766 @default.
• W4386859563 cites W2157127220 @default.
• W4386859563 cites W2275857896 @default.
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• W4386859563 cites W2485230044 @default.
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• W4386859563 cites W2580293906 @default.
• W4386859563 cites W2584866782 @default.
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• W4386859563 cites W2793145511 @default.
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• W4386859563 cites W2902702590 @default.
• W4386859563 cites W2940683942 @default.
• W4386859563 cites W2983028326 @default.
• W4386859563 cites W3021142412 @default.
• W4386859563 cites W3034514191 @default.
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• W4386859563 cites W3102476541 @default.
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• W4386859563 cites W3138648392 @default.
• W4386859563 cites W3152133391 @default.
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• W4386859563 doi "https://doi.org/10.1021/acs.jpcb.3c03139" @default.
• W4386859563 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37725055" @default.
• W4386859563 hasPublicationYear "2023" @default.
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