Hydrostable Fluorinated Metal-Organic Frameworks for CO₂ Capture from a Wet Flue Gas: Multiscale Computational Screening.

ABSTRACT: Metal-organic frameworks (MOFs) are promising adsorbents for CO₂ capture due to readily tunable porosity and diverse functionality; however, their performance is deteriorated by the presence of H₂O in a flue gas. Fluorinated MOFs (FMOFs) may impede H₂O interaction with frameworks and enhance CO₂ adsorption under humid conditions. In this study, a multiscale computational screening study is reported to identify the top FMOFs for CO₂ capture from a wet flue gas. Initially, geometric properties as well as heats of H₂O adsorption are used to shortlist FMOFs with a suitable pore size and weak H₂O affinity. Then, grand-canonical Monte Carlo simulations are conducted for adsorption of a CO₂/N₂/H

SUBMITTER: Palakkal AS 

PROVIDER: S-EPMC11835262 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature