Poly- and perfluoroalkyl substances (PFAS) are man-made compounds that are widely used in numerous commercial and industrial applications. Perfluorocarboxylic acids (PFCAs) are a commonly used class of PFAS extensively used in aqueous film-forming foams (AFFFs). Due to both the environmental persistence and toxicity of these species, the removal and destruction of PFAS/PFCAs have garnered significant attention from the research community, specifically with a focus on long chain species such as perfluorooctanoic acid (PFOA). The most common method of PFAS treatment is via adsorption onto granular activated carbon (GAC) followed by incineration at high temperatures. However, a fundamental chemical understanding of this thermal decomposition process as well as the byproducts formed is still not well known. This presentation will discuss the unimolecular decomposition of PFOA as well as some of its simpler analogues, trifluoroacetic acid (TFA) and perfluoropropanoic acid (PFPA) via theoretical gas phase kinetics studies utilizing potential energy surfaces (PESs) developed using density functional theory (DFT) methods.

Theoretical gas phase kinetics of perfluorocarboxylic acid (PFCA) decomposition

ACS Fall 2021

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