(162c) A Bird's Eye View of Porous Materials for Carbon Dioxide Separation and Capture

Recently Bae et al. summarized research on over 40 metal-organic frameworks (MOFs) assessed for their use in either carbon capture and sequestration (CO2/N2 separations) or natural gas purification (CO2/methane separations). In addition to common performance metrics such as adsorption and selectivity at a given pressure, Bae et al. considered regenerability, deliverable capacity, and an aggregate metric called the “sorbent selection parameter.” Here, we calculate the same performance metrics as Bae et al. for 137,000 hypothetical MOF structures using our recently developed hypothetical MOF-generation algorithms; single component grand canonical Monte Carlo (GCMC) simulations; and a new, computationally efficient method to estimate partial atomic charges in periodic systems. This analysis yields a useful “bird’s eye” view of the porous material space, and we will present several new structure-property relationships that are relevant to carbon dioxide separation and capture. Additionally, we will compare structure-property relationships found for another industrially important application: separating xenon from krypton.