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 used −NH₂ or −F groups. The current study provides a novel route for future MOF modification toward CO₂ capture.

金属有机骨架（MOF）是有前途的CO ₂捕获吸附剂。MOF的有机连接基上的官能团在通过增强CO ₂吸附亲和力来提高CO ₂捕获能力方面起着重要作用。在这项工作中，通过合理地将包括-SO ₃ H，-COOH，-NH ₂，-OH，-CN，-CH ₃和-F的各种官能团引入MOF-177中，系统地研究了对CO ₂吸附的官能化作用。使用计算方法的模板。功能化连接子上电子密度的不对称加剧，导致CO ₂显着增强改性MOF-177的吸附能力。此外，本文还分析和总结了CO ₂与官能团之间的三种分子相互作用。特别是，我们的结果表明，-SO ₃ H是MOF中捕获CO ₂的最佳性能官能团，优于广泛使用的-NH ₂或-F基团。当前的研究为未来MOF修饰向CO ₂捕获提供了一条新颖的途径。