Machine learning-driven high-throughput prediction of Hg0 capture in MOFs and decipherment of structure-property relationships.
Metal-organic frameworks (MOFs) show potential for Hg0 adsorption via tunable pore structures and chemical functionalities. However, efficient screening of MOF adsorbents remains challenging due to vast material space and unclear structure-property relationships. Herein, a Hg0 adsorption database of 6528 MOF samples wa...