Regulating C₂H₂ and CO₂ Storage and Separation through Pore Environment Modification in a Microporous Ni-MOF

The storage and separation of C 2 H 2 and CO 2 require specific porous materials having surfaces onto which C 2 H 2 or CO 2 molecular can be selectively adsorbed. Through the modification of a multifunctional ligand with −F, −Cl, −NH 2, −CH 3, −OCH 3, and inorganic secondary building units (SBUs) with bipy-N ligands (dimethylamine, pyridine, 4-aminopyridine, and isonicotinic acid) based on a microporous Ni-MOF, the pore environment optimization is realized, achieving the enhancement of the adsorption and separation performances of C 2 H 2 and CO 2 . The C 2 H 2 uptakes vary from 178.4 to 130.1 cm 3 g –1 and CO 2 from 83.8 to 44.6 cm 3 g –1 at 273 K and 1 atm. The 4-aminopyridine and dimethylamine modified UPC-110 has the highest C 2 H 2 /CO 2 separation selectivity (5.1), further supported and explained via Grand Canonical Monte Carlo (GCMC) simulation and breakthrough experiments. Our work not only provides new porous materials for efficient C 2 H 2 and CO 2 storage but also contributes to the strategy on improving gas adsorption and separation properties through pore environment modification.