Adsorption-based capture of CO2 from flue gas and from air requires materials that have a high affinity for CO2 and can resist water molecules that competitively bind to adsorption sites. Here we present a core-shell metal-organic framework (MOF) design strategy where the core MOF is designed to selectively adsorb CO2, and the shell MOF is designed to block H2O diffusion into the core. To implement and test this strategy, we used the zirconium (Zr)-based UiO MOF platform because of its relative structural rigidity and chemical stability. Computational screening was used to select optimal core and shell MOF compositions from a basis set of possible building blocks, and the target core-shell MOFs were prepared and characterized using SEM and TEM. Multi-gas (CO2, N2 and H2O) adsorption uptake data were collected for both the core-shell MOFs and the core and shell MOFs individually. These data were compared to determine whether the core-shell MOF architecture improved CO2 capture performance under humid conditions. The combination of experimental and computational results demonstrated that adding a shell layer with high CO2/H2O diffusion selectivity can significantly reduce the effect of water on CO2 uptake.

Implementation of a core-shell design approach for constructing MOFs for CO2 capture

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