Metal–Organic Frameworks for the Capture of Chlorinated Volatile Organic Compounds: A Case Study on Perchloroethylene

Abstract Indoor air pollution, particularly the presence of chlorinated volatile organic compounds like perchloroethylene (PCE), poses significant risks to human health and comfort in residential environments and industrial settings. While conventional abatement methods such as catalytic oxidation are energy‐intensive and produce toxic byproducts, adsorption‐based techniques offer an eco‐friendlier alternative to capture PCE. In this study, a range of metal–organic frameworks (MOFs) with different pore sizes and fluorine‐based functional groups as PCE sorbents, focusing on their performance at trace concentrations typical of indoor environments are systematically explored. The experimental findings evidence that CAU‐11(Al) is highly effective at capturing traces of PCE, while DUT‐4(Al) and Cu‐NH2‐TPTC excel at higher concentrations found in dry‐cleaning applications. Density functional theory and Monte Carlo simulations deliver microscopic insight into the performance of these MOFs. This work demonstrates that MOFs, with their tunable structures and chemical properties, present a promising solution for improving indoor air quality by effectively removing PCE from indoor environments.