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.