Designing optimal core–shell MOFs for direct air capture

a MOF "shell" that has very slow water diffusion. We consider a high-frequency adsorption/desorption cycle that regenerates the adsorbents before water can pass through the shell and enter the core. To identify optimal core-shell MOF pairs, we use a combination of experimental measurements, computational modeling, and multiphysics modeling. Our library of MOFs is created from two starting MOFs-UiO-66 and UiO-67-augmented with 30 possible functional group variations, yielding 1740 possible core-shell MOF pairs. After defining a performance score to rank these pairs, we identified 10 core-shell MOF candidates that significantly outperform any of the MOFs functioning alone.