Highly Selective Separation of C2H2/CO2 and C2H2/C2H4 in an N-Rich Cage-Based Microporous Metal-Organic Framework

The separation of acetylene (C2H2) from carbon dioxide (CO2) and the purification ethylene (C2H4) C2H2 are quite essential processes for chemical industry. However, these challenging due to their similar physical properties, including molecule sizes boiling points. Herein, we report an N-rich cage-based microporous metal-organic framework (MOF), [Cd5(Tz)9](NO3) (termed as Cd-TZ, TZ stands tetrazole), its highly efficient C2H2/CO2 C2H2/C2H4. Single-component gas adsorption isotherms reveal that Cd-TZ exhibits high capacity (3.10 mmol g-1 at 298 K 1 bar). cages in can trap with a higher isosteric heat (40.8 kJ mol-1) than CO2 C2H4 owing robust host-guest interactions between noncoordinated N atoms C2H2, which has been verified by molecular modeling studies. shows IAST selectivity (8.3) C2H2/C2H4 (13.3). breakthrough simulations confirm potential separating C2H2.