In this paper, we report the synthesis
of silver selenite (Ag2SeO3) by different methods
[sonochemistry, ultrasonic
probe, coprecipitation, and microwave-assisted hydrothermal methods].
These microcrystals presented a structural long-range order as confirmed
by X-ray diffraction (XRD) and Rietveld refinements and a structural
short-range order as confirmed by Fourier transform infrared (FTIR)
and Raman spectroscopies. X-ray photoelectron spectroscopy (XPS) provided
information about the surface of the samples indicating that they
were pure. The microcrystals presented different morphologies and
sizes due to the synthesis method as observed by field emission scanning
electron microscopy (FE-SEM). The optical properties of these microcrystals
were evaluated by ultraviolet–visible (UV–vis) spectroscopy
and photoluminescence (PL) measurements. Thermal analysis confirmed
the temperature stability of the as-synthetized samples. Further trapping
experiments prove that the holes and hydroxyl radicals, to a minor
extent, are responsible for the photocatalytic reactions. The experimental
results are sustained by first-principles calculations, at the density
functional theory (DFT) level, to decipher the structural parameters,
electronic properties of the bulk, and surfaces of Ag2SeO3. By matching the experimental FE-SEM images and theoretical
morphologies, we are capable of finding a correlation between the
morphology and photocatalytic activity, along with photodegradation
of the Rhodamine B dye under UV light, based on the different numbers
of unsaturated superficial Ag and Se cations (local coordination,
i.e., clusters) of each surface.