High‐Throughput Computational Screening‐Driven Porous Material Discovery for Benchmark Propylene/Propane Separation

Abstract Separating propylene (C₃H₆) from propylene/propane (C₃H₆/C₃H₈) mixture using energy‐efficient adsorption is industrially important, but due to the lack of universal pore features, the rational selection of a suitable adsorbent in the ocean of porous materials is a tough task. In this study, a comprehensive work on the discovery of high‐performance C₃H₆/C₃H₈ separation adsorbents is carried out by utilizing the advantages of high‐throughput computational screening (HTCS). First, based on the HTCS data mining in the CoRE MOF 2019 and Tobacco 3.0 database, the target material, Cd‐HFDPA, is screened out. Second, the pore electrostatic potential (ESP) analysis shows that Cd‐HFDPA has obvious pore characteristics and high affinity for C₃H₆ according to ESP matching, which is further confirmed by adsorption isotherms, Ideal Adsorbed Solution Theory selectivity, adsorption enthalpy analyses, and breakthrough experiments. Finally, an industrial two‐bed pressure swing adsorption process for Cd‐HFDPA adsorbent is proposed and its productivity and energy consumption are compared with other benchmark materials.