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

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.