Avaliação teórica da atividade de formação de espécies reativas de oxigênio sobre fosfato de prata: efeito de morfologia e estrutura eletrônica.

Abstract

This study explored the surface properties of silver phosphate (Ag3PO4) through density functional theory (DFT) simulations. It aimed to identify the morphology optimizing photocatalytic activity and investigate the influence of terminal atomic arrangements on surface conductivity and the formation of reactive oxygen species (ROS). The (110) surface emerged as the most promising for photocatalysis due to its stability and reactive potential. Surface energy and band structure highlighted the significance of terminal atomic arrangements. A novel mechanism for ROS formation emphasized surface interactions with adsorbed molecules. The study established a correlation between surface composition, electronic properties, and catalytic performance, offering insights for material optimization. Structural variations in terminal atomic arrangements showcased the potential for tailored material design and enhanced catalytic efficiency. These findings contribute to understanding surface-mediated catalytic processes and provide a basis for developing optimized photocatalytic materials. Future research aims to explore dynamic factors affecting surface morphology for more efficient photocatalysts.