A complimentary combination of experimental work and first principle calculations, based on the Density Functional Theory (DFT) method, has been used to increase our limited understanding of the enhanced photocatalytic activity of PbMoO 4 powders with predominant (111), (100), (011), and (110) facets.In this work, PbMoO 4 powders were prepared by the co-precipitation method and processed on a hydrothermal reactor at 100 o C/10 minutes. The variation of different types of modifier such as acetylacetone (acac) or polyvinylpyrrolidone (PVP) is found to play a crucial role in controlling the particle size and morphology of products and their photocatalytic properties.The structure and morphology of these crystals were characterized by X-ray diffraction (XRD), micro-Raman (MR) spectroscopy, field-emission gun scanning electron microscopy (FEG-SEM), and ultraviolet visible (UV-vis) absorption spectroscopy. Furthermore, the assynthesized PbMoO 4 micro-octahedrons without presence of (001) surface exhibit enhanced activity for the photodegradation of rhodamine B (RhB) under ultraviolet-visible light irradiation.Based on the theoretical and experimental results, we provide a complete assignment of the micro-Raman spectra of PbMoO 4 , while a growth mechanism for the formation of PbMoO 4 micro-octahedrons was systematically discussed, and a schematic illustration of the probable formation of morphologies in the whole of the synthetic process was also proposed, which reveals that the high photocatalytic activity is attributed to the absence of (001) facet.

CaMoO 4 nanopowders were prepared by the complex polymerization method. The materials were characterized by x-ray diffraction ͑XRD͒ and by Fourier transform infrared, Raman, and optical reflectance spectroscopies. The data revealed the presence of crystalline scheelite-type phase CaMoO 4 and the absence of additional phases. The surface morphology was monitored by high-resolution scanning electron microscopy ͑HR-SEM͒. The HR-SEM and XRD characterizations both revealed a tendency for the particle size to increase with rising treatment temperatures. The disordered nanopowders showed strong emission of photoluminescence, which dropped to minimal levels in the ordered nanopowders. These differences in the photoluminescence of disordered and ordered nanopowders were attributed to complex cluster vacancies.

The preparation of nanometer-sized structures of zinc oxide (ZnO) from zinc acetate and urea as raw materials was performed using conventional water bath heating and a microwave hydrothermal (MH) method in an aqueous solution. The oxide formation is controlled by decomposition of the added urea in the sealed autoclave. The influence of urea and the synthesis method on the final product formation are discussed. Broadband photoluminescence (PL) behavior in visible-range spectra was observed with a maximum peak centered in the green region which was attributed to different defects and the structural changes involved with ZnO crystals which were produced during the nucleation process.

Ag 2 CrO 4 microcrystals were synthesized Q3 using the co-precipitation method. These microcrystals were characterized through X-ray diffraction (XRD) with Rietveld analysis, field-emission scanning electron microscopy (FE-SEM), transmission electron microscopy (TEM) with energy-dispersive spectroscopy (EDS), micro-Raman (MR). XRD patterns and Rietveld refinement data showed that the material exhibits an orthorhombic structure without any deleterious phases. FE-SEM and TEM micrographs revealed the morphology and the growth of Ag nanoparticles on Ag 2 CrO 4 microcrystals during electron beam irradiation. These events were directly monitored in real-time. Their optical properties were investigated using ultraviolet-visible (UV-vis) diffuse reflectance spectroscopy that allowed the calculation of the optical band gap energy. Theoretical analyses based on the density functional theory level indicate that the incorporation of electrons is responsible for structural modifications and formation of defects on the [AgO 6 ] and [AgO 4 ] clusters, generating ideal conditions for the growth of Ag nanoparticles.

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