(88e) Understanding the Effect of Water on CO2 Capture in Metal-Organic Frameworks

Carbon capture is likely to play an important role in meeting global emissions targets, and metal-organic frameworks (MOFs) are a promising class of materials that can be finely tailored for such separations. While many studies have investigated MOFs for CO₂/N₂ separations, far fewer have considered the important effect of water on CO₂ capture performance. Here, we used a variety of tools from molecular modeling and data science to find top-performing MOFs for CO₂ capture in the presence of humidity and to better understand the structure/performance relationships. In one strategy, we used a multi-scale modeling approach to screen for materials that preferentially adsorb CO₂ over both H₂O and N₂. In another strategy, we created on the computer variations of existing materials with good performance to see if we could improve their behavior, especially at high relative humidity. In a third approach, we postulated functional groups that could be incorporated into stable zirconium MOFs to improve their CO₂/N₂ selectivity in the presence of water. Results from these three strategies will be compared, enabling overarching conclusions for future directions.