TAMOF-1 for capture and separation of the main flue gas components

Experimental screening of Metal Organic Frameworks (MOFs) for separation applications can be costly and time-consuming. Computational methods can provide many benefits in this process, as expensive compounds and a wide range of operating conditions can be tested while crucial mechanistic insights are gained. TAMOF-1, a recently developed MOF, stands out for its exceptional stability, robustness and cost-effective synthesis. Its good CO₂ uptake capacity makes it a promising agent for flue gas separation applications. In this work, we combine experiments with simulations at the atomistic and numerical level to investigate the adsorption and separation of CO₂ and N₂. Using Monte Carlo simulations, we accurately reproduce experimental adsorption isotherms and elucidate the adsorption mechanisms. TAMOF-1 effectively separates CO₂ from N₂ because of preferential binding sites near Cu²⁺ atoms. To assess separation performance in equilibrium at different conditions along the entire isotherm pressure range, adsorbed mole fractions, selectivities, and the trade-off between selectivity and uptake (TSN) are calculated. The dynamic separation performance is assessed by breakthrough experiments and numerical simulations, demonstrating efficient dynamic separation of CO₂ and N₂, with CO₂ being retained in the column.