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C5 olefins are widely used as chemical feedstocks for producing high-performance polymers and pharmaceuticals, and their separation requires complex and energy-intensive processes. Herein, we report the adsorptive separation of a quinary C5 mixture through the data-driven discovery of sieving sorbents. By systematically analyzing 1067 literature sources using large language models, a data set of 345 metal–organic frameworks (MOFs) and their corresponding sieving performance was established. This data set enabled the determination of effective pore sizes for MOFs, which subsequently guided the discovery of ZIF-8 as an exceptional sorbent capable of producing 99.99% pure isoprene from the C5 mixture. In a pilot-scale breakthrough experiment, 350 mL of high-purity isoprene was obtained by using 1.8 kg of shaped MOF. Extending this approach, three additional MOFs (Co-FA, Co(pz-NH 2 )Ni, and Co-gallate) were discovered for the separation of remaining four C5 components. Finally, integrating these four MOFs in a sequential separation process achieved complete isolation of all five C5 compounds (isoprene, 1-pentene, cis -2-pentene, trans -2-pentene, and n -pentane) with high purity and demonstrated remarkable cycling stability over consecutive operations.
Fang et al. (Tue,) studied this question.