A Microporous Titanate‐Based Metal‐Organic Framework for Efficient Separation of Acetylene from Carbon Dioxide

Separation of acetylene (C 2 H 2 ) and carbon dioxide (CO 2 ) is of prime importance in the petrochemical industry, but their similarities in molecular size and volatility make it particularly difficult. A desired adsorbent for highly efficient C 2 H 2 /CO 2 separation should have high selectivity and C 2 H 2 uptake simultaneously, and the introduction of functional groups into MOFs is an effective strategy to achieve this purpose. Herein, we report a titanium‐based MOF material (MIL‐125‐NH 2 ), featuring the suitable pore sizes and amino‐functionalized pore surfaces to show the preferential adsorption of C 2 H 2 over CO 2 with both high C 2 H 2 uptake and C 2 H 2 /CO 2 selectivity. Theoretical simulation results indicate that the preferential C 2 H 2 adsorption is mainly attributed to multiple hydrogen bonding interactions between C 2 H 2 molecule and amino functional groups.