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Effects of functional groups for CO

Chenkai Gu, Yang Liu, Weizhou Wang, Jing Liu, Jianbo Hu

Frontiers of Chemical Science and Engineering 2021, Volume 15, Issue 2, Pages 437-449 doi: 10.1007/s11705-020-1961-6

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