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

Author(s)

Lipsky, Felipe ; Lacerda, Luis Henrique da Silveira ; Gracia, Lourdes ; Foschiani, Beatriz G. ; Assis, Marcelo ; Oliva, Monica ; Longo, Elson ; Andres, Juan ; San-Miguel, Miguel A.

• Document type: Journal article
• Source: Journal of Physical Chemistry C; v. 127, n. 48, p. 11-pg., 2023-11-20.

Abstract

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 O-2 molecules regulate an energetically favorable pathway that efficiently activates the dissociation of H2O and stabilizes the formed reactive oxygen species (ROS) precursors: hydroxyl (center dot OH) and superoxide (center dot O-2(-)) 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. (AU)

• FAPESP's process: 17/26105-4 - Multi-user equipment approved in grant 2016/23891-6 high performace computational cluster
• Grantee: Alex Antonelli
• Support Opportunities: Multi-user Equipment Program
• FAPESP's process: 13/07296-2 - CDMF - Center for the Development of Functional Materials
• Grantee: Elson Longo da Silva
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC
• FAPESP's process: 20/03780-0 - Theoretical and computational studies of semiconductor materials with photocatalytic potential
• Grantee: Luis Henrique da Silveira Lacerda
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• FAPESP's process: 16/23891-6 - Computer modeling of condensed matter
• Grantee: Alex Antonelli
• Support Opportunities: Research Projects - Thematic Grants