Optimization of Pore-Space-Partitioned Metal-Organic Frameworks Using the Bioisosteric Concept

Pore space partitioning (PSP) is methodically suited for dramatically increasing the density of guest binding sites, leading to the partitioned acs (pacs) platform capable of record-high uptake for CO₂ and small hydrocarbons such as C₂H. For gas separation, achieving high selectivity amid PSP-enabled high uptake offers an enticing prospect. Here we aim for high selectivity by introducing the bioisosteric (BIS) concept, a widely used drug design strategy, into the realm of pore-space-partitioned MOFs. New pacs materials have high C₂H₂/CO₂ selectivity of up to 29, high C₂H₂ uptake of up to 144 cm³/g (298 K, 1 atm), and high separation potential of up to 5.3 mmol/g, leading to excellent experimental breakthrough performance. These metrics, coupled with exceptional tunability, high stability, and low regeneration energy, demonstrate the broad potential of the BIS-PSP strategy.