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Metal organic frameworks (MOFs) are promising adsorbents for CO₂ capture. Functional groups on organic linkers of MOFs play important roles in improving the CO₂ capture ability by enhancing the CO₂ sorption affinity. In this work, the functionalization effects on CO₂ adsorption were systematically investigated by rationally incorporating various functional groups including −SO₃H, −COOH, −NH₂, −OH, −CN, −CH₃ 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 CO₂ adsorption ability of the modified MOF-177. In addition, three kinds of molecular interactions between CO₂ and functional groups were analyzed and summarized in this work. Especially, our results reveal that −SO₃H is the best-performing functional group for CO₂ capture in MOFs, better than the widely …