A Tale of Reactive Oxygen Species on the Ag₃PO₄(110) Surface

Herein, we report a study of Ag₃PO₄ microcrystals in the accomplishment of their enhanced degradation process and bactericidal activity. Based on experimental results and density functional theory free energy profiles, we propose a new mechanism for the multifunctional competence of the Ag₃PO₄(110) surface. Coadsorbed H₂O and O₂ molecules regulate an energetically favorable pathway that efficiently activates the dissociation of H₂O and stabilizes the formed reactive oxygen species (ROS) precursors: hydroxyl (•OH) and superoxide (•O₂^–) radicals. This work is a proof of concept to interpret the surface reactions on Ag₃PO₄ and provides a new perspective to understand at the atomic level the catalytic process/mechanism for the initial stages of ROS production on metal oxide semiconductor surfaces.