Towards a relationship between photoluminescence emissions and photocatalytic activity of Ag2SeO4: combining experimental data and theoretical insights

Abstract

A systematic theoretical and experimental study was carried out to find a relationship between photoluminescence emissions and photocatalytic activity of Ag₂SeO₄ obtained by different synthesis methods (sonochemistry, ultrasonic probe, coprecipitation and microwave assisted hydrothermal synthesis). Experimental characterization techniques (XRD with Rietveld refinement, Raman, FTIR, UV-vis, XPS and photoluminescence spectroscopy) were used to elucidate its structural order at short, medium, and long ranges. Morphological analysis performed by FE-SEM showed distinct morphologies due to the different methods of synthesis. Based on density functional theory (DFT) calculations, it was possible to study in detail the Ag₂SeO₄ surface properties, including its surface energy, geometry, and electronic structure for the (100), (010), (001), (101), (011), (110), (111), (021), (012) and (121) surfaces. The equilibrium morphology of Ag₂SeO₄ was predicted as a truncated octahedron with exposed (111), (001), (010) and (011) surfaces. Photoluminescence emissions showed a band covering the visible spectrum, and the Ag₂SeO₄ obtained by the coprecipitation method presented the most intense band with a maximum in the red region. Photocatalytic results confirmed that Ag₂SeO₄ synthesized by the sonochemistry method is the best photocatalyst for rhodamine B degradation under UV light irradiation.