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Frontiers of Chemical Science and Engineering

2021, Volume 15,  Issue 2, Pages 437-449
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    Effects of functional groups for CO

    . State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology, Wuhan 430074, China.. School of Chemical and Biomolecular Engineering, Georgia Institute of Technology, Atlanta, GA 30332-0100, USA.. Henan Key Laboratory of Function-Oriented Porous Materials, College of Chemistry and Chemical Engineering, Luoyang Normal University, Luoyang 471934, China

    Received：2020-08-17 Accepted： 2020-09-18 Available online：2020-09-18
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    10.1007/s11705-020-1961-6
    Cite this article
    Chenkai Gu, Yang Liu, Weizhou Wang, Jing Liu, Jianbo Hu.Effects of functional groups for CO[J].Frontiers of Chemical Science and Engineering,2021,15(2):437-449.

    Abstract

    Metal organic frameworks (MOFs) are promising adsorbents for CO capture. Functional groups on organic linkers of MOFs play important roles in improving the CO capture ability by enhancing the CO sorption affinity. In this work, the functionalization effects on CO adsorption were systematically investigated by rationally incorporating various functional groups including –SO H, –COOH, –NH , –OH, –CN, –CH and –F into a MOF-177 template using computational methods. Asymmetries of electron density on the functionalized linkers were intensified, introducing significant enhancements of the CO adsorption ability of the modified MOF-177. In addition, three kinds of molecular interactions between CO and functional groups were analyzed and summarized in this work. Especially, our results reveal that –SO H is the best-performing functional group for CO capture in MOFs, better than the widely used –NH or –F groups. The current study provides a novel route for future MOF modification toward CO capture.

    Keywords

    metal-organic frameworks ; functional groups ; CO2 capture ; GCMC ; DFT
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