Ab Initio Predictions of Adsorption in Flexible Metal-Organic Frameworks for Water Harvesting Applications.

ABSTRACT: Metal-organic frameworks such as MOF-303 and MOF-LA2-1 have demonstrated exceptional performance for water harvesting applications. To enable a reticular design of such materials, an accurate prediction of the adsorption properties with chemical accuracy and fully accounting for the flexibility is crucial. The computational prediction of water adsorption properties in MOFs has become standard practice, but current methods lack the predictive power needed to design new materials. Limitations stem from the way the interatomic potential is described and the inadequate consideration of the framework flexibility. Herein, we showcase a methodology to obtain chemically accurate adsorption isotherms that fully account for framework flexibility. The method relies on very accurate and efficiently tr

SUBMITTER: Goeminne R 

PROVIDER: S-EPMC11783526 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature