Molecular-Level Insights on the Facet-Dependent Degradation of Perfluorooctanoic Acid.

Perfluorooctanoic acid (PFOA) has raised significant health concerns due to its high ecotoxicological risks and difficulties in removal by conventional water treatment process. Previous studies have demonstrated that photocatalytic techniques exhibit great potential in PFOA removal. However, the underlying mechanism of the degradation process has not been fully understood, particularly the contribution of the facet effects of catalysts. In this study, a combination of experiments and first-principles calculations were conducted to shed light on the facet-dependence of the interfacial interactions and oxidation during the PFOA degradation process. We proved that the interfacial interaction was essential in initiating the hole-dominated degradation process, and the {110}