High-throughput computational screening of MOF adsorbents for efficient propane capture from air and natural gas mixtures

In this study, we used a high-throughput computational screening approach to examine the potential of metal–organic frameworks (MOFs) for capturing propane (C3H8) from different gas mixtures. We focused on Quantum MOF (QMOF) database composed of both synthesized and hypothetical MOFs and performed Grand Canonical Monte Carlo (GCMC) simulations to compute C3H8/N2/O2/Ar and C3H8/C2H6/CH4 mixture adsorption properties of MOFs. The separation of C3H8 from air mixture and the simultaneous separation of C3H8 and C2H6 from CH4 were studied for six different adsorption-based processes at various temperatures and pressures, including vacuum-swing adsorption (VSA), pressure-swing adsorption (PSA), vacuum–temperature swing adsorption (VTSA), and pressure-temperature swing adsorption (PTSA). The results of molecular simulations were used to evaluate the MOF adsorbents and the type of separation processes based on selectivity, working capacity, adsorbent performance score, and regenerability. Our results showed that VTSA is the most effective process since many MOFs offer high regenerability (>90%) combined with high C3H8 selectivity (>7 × 103) and high C2H6 + C3H8 selectivity (>100) for C3H8 capture from air and natural gas mixtures, respectively. Analysis of the top MOFs revealed that materials with narrow pores (<10 Å) and low porosities (<0.7), having aromatic ring linkers, alumina or zinc metal nodes, typically exhibit a superior C3H8 separation performance. The top MOFs were shown to outperform commercial zeolite, MFI for C3H8 capture from air, and several well-known MOFs for C3H8 capture from natural gas stream. These results will direct the experimental efforts to the most efficient C3H8 capture processes by providing key molecular insights into selecting the most useful adsorbents.