posted on 2023-11-21, 00:03authored byFelipe Lipsky, Luis Henrique da
Silveira Lacerda, Lourdes Gracia, Beatriz G. Foschiani, Marcelo Assis, Mónica Oliva, Elson Longo, Juan Andrés, Miguel A. San-Miguel
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.