Collaborative Research: DMREF: GOALI: Discovering Materials for CO2 Capture in the Presence of Water via Integrated Experiment, Modeling, and Theory

Further improvements in material performance are needed, and a systematic mechanistic investigation on the effect of water is still missing, which is crucial for understanding the robustness of the CO2/N2 selectivity in the presence of water and the water-enhanced CO2 capture. A thorough understanding of such phenomena can certainly facilitate the search of optimal adsorbents among the large number of possible MOF materials and help establish design rules. In this proposed work, our main goal is to develop simulation, theoretical, and experimental methods for understanding the effect of water on CO2/N2 separations in MOFs and use these tools to speed up the process of finding new adsorbents for CO2 capture and related separations in a systematic fashion.