Metal-Organic Framework Featuring Cubic Caged Structures for One-Step Ethylene Purification from Ethylene/Ethane...

Separation of C₂H₆/C₂H₄ mixtures is of significant importance in the chemical industry but remains a challenge due to the physicochemical similarities of C₂H₆ and C₂H₄. Herein, a metal-organic framework (MOF), [Zn₄(μ₄-O)(PCTF)₃] (Zn-PCTF) (PCTF^2-= 5-trifluoromethyl-1H-pyrazole-4-carboxylic), is provided for the removal of C₂H₆ from C₂H₆/C₂H₄ mixtures. Zn-PCTF displays a three-dimensional framework featuring one-dimensional pore channels with periodic bottleneck segments. The well-balanced C₂H₆ adsorption capacity (79.0 cm³ g^-1 at 298 K) and C₂H₆/C₂H₄ selectivity (1.8) for Zn-PCTF under ambient conditions boost Zn-PCTF with highly promising potentials for efficient purification of C₂H₄ from C₂H₆/C₂H₄ 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 C₂H₆ account for the high-performance C₂H₆/C₂H₄ separation of Zn-PCTF unveiled by computational simulations.