A Stable Zr-Based Metal-Organic Framework with Specific Molecule Traps for Reverse CH/CH Separation.

CH separation from CH/CH binary mixtures is still a great challenge; however, most metal-organic frameworks (MOFs) with high CH/CH selective performance often exhibit low CH adsorption. Herein, a stable MOF based on UiO-68 type () was selected, and single-crystal X-ray crystallography data were obtained in this work. Owing to the large cavities and specific anthracene ring traps, demonstrated high CH adsorption ability and good reverse CH/CH selectivity. Gas adsorption behavior calculations evidenced that multiaromatic surfaces and [Zr(μ-O)(μ-OH)(-COO)] clusters provided more C-H···π and C-H···O interactions compared to CH. In addition, the central anthracene rings formed a molecule trap to provide more and stronger C-H···H-C interactions with CH, which further enhanced the affinity toward CH and led to the reverse selective performance for CH/CH. This work synergized the adsorption ability and separation capacity, which supplied a balance of CH adsorption and CH purification.