Optimizing CO ₂ Adsorption on Fe–BTC: Understanding the Effect of Amine Functionalization and Flue Gas Compatibility

The utilization of microporous metal‐organic frameworks (MOFs) is pivotal for greenhouse gas (GHG) mitigation. In this study, a highly microporous Fe‐BTC material with a distinct oblate spheroid morphology was prepared via a microwave‐assisted synthesis route. The material has shown BET surface area of 1264 m 2 g −1 with a total pore volume of 1.21 cm 3 g −1 and an average pore diameter of 1.72 nm. The adsorption capacity of Fe‐BTC was 2.62 mmol g −1 at 298 K/1 bar. Amine functionalization of Fe‐BTC with different amines, i.e., primary, secondary, and tertiary amines, in a one‐pot synthesis improved the adsorption capacity of Fe‐BTC up to 60% as compared to unfunctionalized Fe‐BTC. The primary amine‐functionalized Fe‐BTC achieved the highest adsorption capacity, while the tertiary amine‐functionalized Fe‐BTC exhibited the highest CO 2 /N 2 selectivity. The functionalized Fe‐BTCs were regenerated for up to 15 cycles without significant loss of structural integrity or CO 2 adsorption capacity. The study demonstrates the potential of amine‐functionalized Fe‐BTC as a sustainable and efficient material for CO 2 capture, offering a trade‐off between adsorption capacity, energy efficiency, and regeneration potential.