Microporous Metal–Organic Framework with Dual Functionalities for Efficient Separation of Acetylene from Light Hydrocarbon Mixtures

Separating acetylene from light hydrocarbon mixtures like ethylene is a very important process for downstream industrial applications. Herein, we report a new MOF [CuL 2 (SiF 6 )] (UTSA-220, L = (1 E,2 E )-1,2-bis(pyridin-4-ylmethylene)hydrazine) with dual functionalities featuring optimal pore size with strong binding sites for acetylene. UTSA-220 exhibits apparently higher uptake capacity for C 2 H 2 than those for other light hydrocarbons. The potential of this material for trace C 2 H 2 removal from C 2 H 4 has also been demonstrated by a dynamic breakthrough experiment performed with C 2 H 2 /C 2 H 4 (1/99 v/v) under simulated industrial conditions. According to the dispersion-corrected density functional theory (DFT-D) simulation, SiF 6 2– and azine moieties serve as preferential binding sites for C 2 H 2, indicating the feasibility of the dual functionalities incorporated in UTSA-220 for adsorbent-based C 2 H 2 separations.