Chen Jing, Wu Jing, Zhuang Guilin, Li Bao, Li Jia
School of Materials Science and Chemical Engineering, Ningbo University, Ningbo 315211, China.
Institute of Industrial Catalysis, College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310032, China.
Inorg Chem. 2022 Jul 11;61(27):10263-10266. doi: 10.1021/acs.inorgchem.2c01218. Epub 2022 Jun 29.
The detailed mechanism of metal-organic-framework (MOF)-based separation materials is still obscure, which obviously hinders their actual application. To address this problem, a trinuclear Cu-cluster-based MOF with a minimum metal-active plane was synthesized for the study of the very challenging CH/CH and CH/CO separations. Via dispersion-corrected density functional theory calculations, it is indicated that the difference of the adsorption energy accounts for the excellent separation properties toward CH/CH and CH/CO mixtures, while the frontier molecular orbitals demonstrate that the adsorption-energy difference originates from the orbital-symmetry difference of gas molecules. All of these results provide not only deep insight into the separation mechanism but also an alternative strategy to prepare efficient adsorbents.
基于金属有机框架（MOF）的分离材料的详细机理仍不明确，这明显阻碍了它们的实际应用。为了解决这个问题，合成了一种具有最小金属活性平面的基于三核铜簇的MOF，用于研究极具挑战性的CH/CH和CH/CO分离。通过色散校正密度泛函理论计算表明，吸附能的差异是其对CH/CH和CH/CO混合物具有优异分离性能的原因，而前线分子轨道表明吸附能差异源于气体分子的轨道对称性差异。所有这些结果不仅为分离机理提供了深入的见解，也为制备高效吸附剂提供了一种替代策略。
