The C-F bond in perfluoroalkyl substances (PFAS) provides for a high degree of durability, which makes them desirable in a range of applications. Recent reclassification of the toxicity of PFAS substances has resulted in numerous explorations of different techniques for the degradation of these materials. We will discuss how our group applied density functional theory (DFT) in order to investigate how the carborane anion ([HCB11H5F6]−)/silylium (Et3SiH/Et3Si+) chemistry can be utilized for the degradation of PFAS. The degradation process involves a Et3SiH/Et3Si+ pair acting in tandem, with the carborane anion forcing unoccupied anti-bonding orbitals to be partially occupied, which weakens the C–F bond. Exchange of the fluorines on the carborane to other halogens facilitates this process, with iodic carborane ([HCB11H5I6]−) having the most beneficial effect. The results of this study provides atomistic insights into the defluorination mechanism of harmful PFAS using silylium catalysts.

Atomistic insights into fluorocarbon degradation

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