Metal Exchange Boosts the CO₂ Selectivity of Metal Organic Frameworks Having Zn-Oxide Nodes.

ABSTRACT: A large number of metal organic frameworks (MOFs) synthesized to date have nodes with a Zn metal, and a detailed understanding of their gas separation efficiency upon metal exchange is needed to pave the way for designing the next generation of MOFs. In this work, we implemented a protocol to identify MOFs with Zn nodes out of 10,221 MOFs and classified them into two main groups. Depending on the pore properties and adsorption selectivities, two MOFs from IRMOFs and two MOFs from ZnO-MOFs were selected. The metal atom (Zn) of the selected four MOFs was exchanged with eight different metals (Cd, Co, Cr, Cu, Mn, Ni, Ti, and V), and 32 different metal-exchanged MOFs (M-MOFs) were obtained. By performing grand canonical Monte Carlo simulations, we investigated the influence of the metal type o

SUBMITTER: Avci G 

PROVIDER: S-EPMC8365775 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature