Synthesis, Characterization, and Photocatalytic, Bactericidal, and Molecular Docking Analysis of Cu–Fe/TiO(2) Photocatalysts: Influence of Metallic Impurities and Calcination Temperature on Charge Recombination

[Image: see text] This research evaluated the potential photocatalytic efficiency of synthesized Cu–Fe/TiO(2) photocatalysts against organic contaminants and biocontaminants through various synthesis methods (Cu-to-Fe ratio, metal loading, and calcination temperature) and reaction parameters (photocatalyst dose, irradiation time, and different initial methyl orange (MO) concentrations). In addition, the best photocatalysts were characterized through Brunauer–Emmett–Teller (BET), X-ray diffraction (XRD), differential reflectance spectroscopy (DRS), and X-ray photoelectron spectroscopy (XPS) analysis techniques. The best metal loading was 1 wt % with 5:5 Cu/Fe ratio and 300 °C calcination temperature (5Cu–5Fe/TiO(2)-300) having 97% MO decolorization. Further analysis indicates that the metal presence does not generate new channels for de-excitation but clearly affects the intensity and decreases charge recombination. The behavior of the photoluminescence intensity is (inversely) proportional to the activity behavior through the series, indicating that the main catalytic effect of Fe and Cu relates to charge recombination and that the Cu–Fe bimetallic catalyst optimizes such function. Moreover, the best-engineered photocatalysts asserted impactful bacteriostatic efficacy toward the tested Escherichia coli strain (in 30 min), and therefore, molecular docking studies were used to predict the inhibition pathway against E. coli β-lactamase enzyme. The photocatalyst had a high negative docking score (−5.9 kcal mol(–1)) due to intense interactions within the active site of the enzyme. The molecular docking study revealed that the ligand could inhibit β-lactamase from producing its bactericidal activity.