Engineering oxygen vacancy rich orthorhombic ɑ-MoO3 integrated with Ag0 for enhanced degradation of metronidazole and larvicidal application: Mechanism insight and DFT calculation
The present study reports on the construction of orthorhombic crystalline α-MoO3 and the surface burial of Ag0 on it to enhance the catalytic degradation of metronidazole (MTZ). The porous nature of α-MoO3 nanorods was determined by using SEM, while the Ag-buried MoO3 nanorod crystal structure and orthorhombic lattice planes of α-MoO3 were confirmed by HR-TEM and XRD analyses. XPS analysis validated the oxidation states of elements and the engineered oxygen vacancies within the composite. Raman spectroscopy confirmed O=Mo and O-Mo-O stretching, bending, and wagging vibrations. BET analyses determined a surface area of 22.16 m2/g with an enhanced pore size distribution. The incorporation of Ag reduced the wide bandgap of pristine MoO3, from 3.10 to 2.79 eV. A prominent peak at 465 nm in PL spectrum, corresponding to deep-level emissions associated with defects in the material. The synergistic effect of Ag and MoO3 in MTZ degradation was elucidated and a remarkable degradation rate of k = 0.211 min−1 was achieved, and the complete mineralization was confirmed by TOC analysis. DFT analysis using the Fukui function highlighting reactive nucleophilic and electrophilic attack sites. Additionally, intermediate formed were identified by GC-MS/MS analysis and their possible toxicity associated with the environmental organisms such as fish, daphnia and green algae were assessed by using the ECOSAR tool. Beyond the catalytic degradation, the material exhibited potent larvicidal activity against Aedes aegypti and Anopheles stephensi, demonstrating its multifunctional potential. This study highlights the promise of MoO3@Ag as an advanced material for sustainable water treatment and vector control. © 2025 Elsevier Ltd
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