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

Abstract

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