Engineering\nInsights into Tailored Metal–Organic\nFrameworks for CO<sub>2</sub> Capture in Industrial Processes

Despite the known impacts on climate change of carbon\ndioxide emissions,\nthe continued use of fossil fuels for energy generation leading to\nthe emission of carbon dioxide (CO<sub>2</sub>) into the atmosphere\nis evident. Therefore, innovation to address and reduce CO<sub>2</sub> emissions from industrial operations remains an urgent and crucial\npriority. A viable strategy in the area is postcombustion capture\nmainly through absorption by aqueous alkanolamines, which focuses\non the separation of CO<sub>2</sub> from flue gas, despite its limitations.\nWithin this context, porous materials, particularly metal–organic\nframeworks (MOFs), have arisen as favorable alternatives owing to\ntheir significant adsorption capacity, selectivity, and reduced regeneration\nenergy demands. This research evaluates the engineering insights into\ntailored MOFs for enhanced CO<sub>2</sub> capture, focusing on three\nseries of MOFs (ZIF, UiO-66, and BTC) to investigate the effects of\norganic ligands, functional groups, and metal ions. The evaluation\nencompassed a range of aspects including adsorption isotherms of pure\ngases [CO<sub>2</sub> and nitrogen (N<sub>2</sub>)] and mixed gas\nmixture (CO<sub>2</sub> and N<sub>2</sub> with 15:85% ratio), along\nwith utilization of the ideal adsorbed solution theory (IAST) to simulate\nmulticomponent gas adsorption isotherms. Moreover, the reliability\nof IAST for mixed gas adsorption prediction has been investigated\nin detail. The research offers valuable insights into the correlation\nbetween the characteristics of MOFs and their effectiveness in gas\nseparation and how these characteristics contribute to the differences\nbetween IAST predictions and experimental results. The findings enhance\nthe understanding of how to enhance MOF characteristics in order to\nreduce CO<sub>2</sub> emissions and also highlight the need for advanced\nmodels that consider thermodynamic nonidealities to accurately predict\nthe behavior of mixed gas adsorption in MOFs. As a result, the incorporation\nof MOFs with enhanced predictability and reliability into CO<sub>2</sub> capture industrial processes is facilitated.