High-throughput model-building and screening of zeolitic imidazolate frameworks for CO2 capture from flue gas

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Abstract To find potential zeolitic imidazolate frameworks (ZIFs) for CO2 capture from flue gas, we built 169,898 ZIF models from 84,949 hypothetical zeolite networks. By calculating their lattice energies, accessible volumes to CO2, the isosteric adsorption heat (Qst) of H2O, Henry’s constant ratio ( S K H ) of CO2/N2, percent regenerability (R%), CO2 working capacity ( Δ N C O 2 ), CO2/N2 adsorption selectivity ( S C O 2 / N 2 ) and adsorbent performance score (APS), we identified 49 hydrophobic ZIF structures that might outplay already-realised ZIFs built from the same imidazolate linkers for CO2 capture from flue gas.