High-throughput virtual screening of metal-organic frameworks for xenon recovery from exhaled anesthetic gas mixture

Xenon (Xe) is a rather precious noble gas with applications in various important areas. Yet its rarity, high cost and constrained production hindered its large-scale application in clinical anesthetic purposes. Recovery of Xe after usage is recognized as a promising way to reduce its cost as anesthetic. This study proposes a high-throughput virtual screening strategy for the selection of metal-organic frameworks (MOFs) for Xe recovery from exhaled anesthetic gas mixture, striving to accelerate the discovery of high-performing MOF candidates for this particular application. A prescreening process was performed on 12,020 computation-ready experimental (CoRE) MOFs based on intuitive geometric analysis, narrowing down to a list of 6,300 candidates. This was followed by grand canonical Monte Carlo simulations to assess the adsorption behaviours of the shortlisted MOFs for the targeted application. Performance evaluation metrics, including adsorption selectivity, working capacity, regenerability and adsorbent performance score, were calculated to evaluate the performances of the MOFs as adsorbents. Ten top-performing MOFs for Xe recovery were identified from the CoRE database; followed by a structure-performance relationship analysis of the MOFs with satisfactory regenerability. Furthermore, three design strategies covering adjusting topology, replacing metal node and changing organic linker were proposed in order to provide guidance for the development of high-performing new MOFs for Xe recovery.