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

Separation of C 2 H 6 /C 2 H 4 mixtures is of significant importance in the chemical industry but remains a challenge due to the physicochemical similarities of C 2 H 6 and C 2 H 4 . Herein, a metal–organic framework (MOF), [Zn 4 (μ 4 -O)(PCTF) 3 ] n (Zn-PCTF) (PCTF 2– = 5-trifluoromethyl-1H-pyrazole-4-carboxylic), is provided for the removal of C 2 H 6 from C 2 H 6 /C 2 H 4 mixtures. Zn-PCTF displays a three-dimensional framework featuring one-dimensional pore channels with periodic bottleneck segments. The well-balanced C 2 H 6 adsorption capacity (79.0 cm 3 g –1 at 298 K) and C 2 H 6 /C 2 H 4 selectivity (1.8) for Zn-PCTF under ambient conditions boost Zn-PCTF with highly promising potentials for efficient purification of C 2 H 4 from C 2 H 6 /C 2 H 4 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 C 2 H 6 account for the high-performance C 2 H 6 /C 2 H 4 separation of Zn-PCTF unveiled by computational simulations.