Stable Amide-Functionalized Metal–Organic Framework with Highly\nSelective CO₂ Adsorption

Abstract

A new amide-functionalized\nmetal–organic framework (AFMOF) with the combined feature of\nhighly selective CO₂ adsorption and high thermal and chemical\nstability, [Sc₃(μ₃-O)­(L)_1.5(H₂O)₃Cl]_<i>n</i> [NJU-Bai49;\nNJU-Bai for Nanjing University Bai’s group, H₄L\n= 5-(3,5-dicarboxybenzamido)­isophthalic acid], was synthesized that\nexhibits 4.5 wt % CO₂ uptake at 298 K and 0.15 bar and\nthe highest selectivity for CO₂/N₂ (166.7) among\nall AFMOFs. Grand canonical Monte Carlo simulations further indicate\nthat both the decorated amide group and the open metal site act as\nCO₂ binding sites, which may contribute to its highly selective\nCO₂ uptake.