Fine Tuning Metal–Organic Frameworks with Halogen Functional Groups for Ethylene Purification

One-step C 2 H 4 purification from a mixture of C 2 H 2 /C 2 H 4 /C 2 H 6 could be achieved by metal–organic framework (MOF) NTUniv-70 with an F-functional group. The selectivities of C 2 H 4 /C 2 H 6 and C 2 H 4 /C 2 H 2 of NTUnvi-70 based on ideal adsorbed solution theory were at least twice that of the original MOF platform, which was in line with the enthalpy of adsorption ( Q st ) and breakthrough testing. Grand canonical Monte Carlo simulations indicated that the C–H···F interactions played an important role in enhanced C 2 H 4 /C 2 H 6 and C 2 H 4 /C 2 H 2 adsorption selectivities.