Present theoretical and experimental work provides an in-depth understanding of the morphological, structural, electronic, and optical properties of hexagonal and monoclinic polymorphs of BiPO 4 . Herein, we demonstrate how microwave irradiation induces the transformation of the hexagonal to a monoclinic phase one in a short period of time and thus, the photocatalytic performance of BiPO 4 . To complement and rationalize the experimental results, first-principle calculations have been performed within the framework of the density functional theory. This was aimed at obtaining the geometric, energetic and structural parameters as well as vibrational frequencies; further, electronic properties (band structure diagram and density of states) of the bulk and the corresponding surfaces of both hexagonal and monoclinic surfaces of BiPO 4 were also acquired. A detailed characterization of the low vibrational modes of both hexagonal and monoclinic polymorphs is key in explaining the irreversible phase transformation from hexagonal to monoclinic. Based on the calculated values of the surface energies, a map of the available morphologies of both phases was obtained by using the Wulff construction and compared with the observed SEM images. The BiPO 4 crystals obtained after 16-32 min of microwave irradiation provided excellent photodegradation of Rhodamine B under visible light irradiation. This enhancement was found to be related to the surface energy and the types of clusters formed on the exposed surfaces of the morphology. These findings provide details of the 3 hexagonal to monoclinic phase transition in BiPO 4 during microwave irradiation; further, the results will assist in designing electronic devices with higher efficiency and reliability.

Bacterial and organic pollutants are major problems with potential adverse impacts on human health and the environment. A promising strategy to alleviate these impacts consists in designing innovative photocatalysts with a wider spectrum of application. In this paper, we report the improved photocatalytic and antibacterial activities of chemically precipitated Ag 3 PO 4 microcrystals by the incorporation of W at doping levels 0.5, 1, and 2 mol %. The presence of W directly influences the crystallization of Ag 3 PO 4 , affecting the morphology, particle size, and surface area of the microcrystals. Also, the characterization via experimental and theoretical approaches evidenced a high density of disordered [AgO 4 ], [PO 4 ], and [WO 4 ] structural clusters due to the substitution of P 5+ by W 6+ into the Ag 3 PO 4 lattice. This leads to new defect-related energy states, which decreases the band gap energy of the materials (from 2.27 to 2.04 eV) and delays the recombination of e′–h • pairs, leading to an enhanced degradation process. As a result of such behaviors, W-doped Ag 3 PO 4 (Ag 3 PO 4 :W) is a better visible-light photocatalyst than Ag 3 PO 4 , demonstrated here by the photodegradation of potential environmental pollutants. The degradation of rhodamine B dye was 100% in 4 min for Ag 3 PO 4 :W 1%, and for Ag 3 PO 4 , the obtained result was 90% of degradation in 15 min of reaction. Ag 3 PO 4 :W 1% allowed the total degradation of cephalexin antibiotic in only 4 min, whereas pure Ag 3 PO 4 took 20 min to achieve the same result. For the degradation of imidacloprid insecticide, Ag 3 PO 4 :W 1% allowed 90% of degradation, whereas Ag 3 PO 4 allowed 40%, both in 20 min of reaction. Moreover, the presence of W-dopant results in a 16-fold improvement of bactericidal performance against methicillin-resistant Staphylococcus aureus . The outstanding results using the Ag 3 PO 4 :W material demonstrated its potential multifunctionality for the control of organic pollutants and bacteria in environmental applications.

In this study, we report the potential of ethylenediamine (En) in the modification of the morphological, structural, optical and catalytic properties of α-Ag2WO4 crystals decorated with Ag nanoparticles (Ag NP)....

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