Separation of CH/CH mixtures is of significant importance in the chemical industry but remains a challenge due to the physicochemical similarities of CH and CH. Herein, a metal-organic framework (MOF), [Zn(μ-O)(PCTF)] (Zn-PCTF) (PCTF= 5-trifluoromethyl-1H-pyrazole-4-carboxylic), is provided for the removal of CH from CH/CH mixtures. Zn-PCTF displays a three-dimensional framework featuring one-dimensional pore channels with periodic bottleneck segments. The well-balanced CH adsorption capacity (79.0 cm g at 298 K) and CH/CH selectivity (1.8) for Zn-PCTF under ambient conditions boost Zn-PCTF with highly promising potentials for efficient purification of CH from CH/CH mixtures, which is verified by the dynamic column breakthrough experiments. The well-matched caged pores and suitable pore chemistry (particularly the presence of abundant Lewis base sites (N, O, and F) on the pore surfaces) for CH account for the high-performance CH/CH separation of Zn-PCTF unveiled by computational simulations.
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