A high-throughput screening study on competitive adsorption of thiophene/benzene in CoRE-MOFs

Metal-organic frameworks (MOFs) have been widely investigated for their distinct physical properties in adsorption desulfurization. However, with the growing variety of MOFs available, it is challenging to feasibly conduct experimental research to identify optimal candidates for fuel desulfurization. To address this issue, we applied the high-throughput screening (HTS) method to evaluate and screen MOFs with the best deep desulfurization performance in the presence of competing components such as benzene. High-throughput screening is a critical discovery process that facilitates the rapid evaluation of numerous metal-organic frameworks (MOFs) for adsorption desulfurization. Using the adsorption and selectivity criteria for thiophene as a model fuel at 293 K, we selected 716 MOFs from the Core-MOF (Computation-Ready, Experimental Metal-Organic Framework) database for further analysis. From this selection, we identified the top 10 candidates with the highest performance. We analyzed the adsorption behavior of the two types of adsorbents (EYOQAL and PUQXUV) with different channels, and explored the adsorption mechanism. This finding highlights the significance of the relationship between the structure and properties of the potential MOFs in adsorption desulfurization.