(446l) High-Throughput Computational Screening of Metal-Organic Frameworks for the Capture of Thiols

The removal of undesirable odors from foul-smelling fruits and vegetables (e.g. durian and onion) is an interesting issue especially in the Southeast Asian. In this study, we report high-throughput computational screening of 137953 hypothetical metal-organic frameworks (MOFs) and 4763 computation-ready, experimental MOFs (CoRE-MOFs) for the capture of volatile thiols (e.g. methanethiol and ethanethiol are the major components of odors from durian). Quantitative structure-property relationships are established between adsorption capacity and the geometric and energetic characteristics of MOFs (largest cavity diameter, isosteric heat of adsorption, density, void fraction and surface area). The peaks of adsorption capability are about 700 and 1000 mg/g for methanethiol and ethanethiol, respectively, at isosteric heat Q⁰_st of (30, 42) and (35, 48) kJ/mol. Several analytical limits are proposed and they can be used to determine the performance of thiol adsorption in MOFs. This simulation study identifies potential MOFs for the capture of thiols and reveals that the understanding of structure-property relationships is useful toward the development of new remarkable MOF for specific applications.