Dramatic Enhancement of Rare-Earth Metal-Organic Framework Stability Via Metal Cluster Fluorination.

ABSTRACT: Rare-earth polynuclear metal-organic frameworks (RE-MOFs) have demonstrated high durability for caustic acid gas adsorption and separation based on gas adsorption to the metal clusters. The metal clusters in the RE-MOFs traditionally contain RE metals bound by μ₃-OH groups connected via organic linkers. Recent studies have suggested that these hydroxyl groups could be replaced by fluorine atoms during synthesis that includes a fluorine-containing modulator. Here, a combined modeling and experimental study was undertaken to elucidate the role of metal cluster fluorination on the thermodynamic stability, structure, and gas adsorption properties of RE-MOFs. Through systematic density-functional theory calculations, fluorinated clusters were found to be thermodynamically more stable

SUBMITTER: Christian MS 

PROVIDER: S-EPMC9400048 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature