Photocatalytic and bactericidal properties and molecular docking analysis of TiO2 nanoparticles conjugated with Zr for environmental remediation

Despite implementing several methodologies including a combination of physical, chemical and biological techniques, aquatic and microbial pollution remains a challenge to this day. Recently, nanomaterials have attracted considerable attention due to their extraordinary prospective for utilization toward environmental remediation. Among several probable candidates, TiO2 stands out due to its potential for use in multifaceted applications. One way to improve the catalytic and antimicrobial potential of TiO2 is to dope it with certain elements. In this study, Zr-doped TiO2 was synthesized through a sol–gel chemical method using various dopant concentrations (2, 4, 6, and 8 wt%). Surface morphological, microstructural and elemental analysis was carried out using FESEM and HR-TEM along with EDS to confirm the formation of Zr–TiO2. XRD spectra showed a linear shift of the (101) anatase peak to lower diffraction angles (from 25.4° to 25.08°) with increasing Zr4+ concentration. Functional groups were examined via FTIR, an ample absorption band appearing between 400 and 700 cm−1 in the acquired spectrum was attributed to the vibration modes of the Ti–O–Ti linkage present within TiO2 nanoparticles, which denotes the formation of TiO2. Experimental results indicated that with increasing dopant concentrations, photocatalytic potential was enhanced significantly. In this respect, TiO2 doped with 8 wt% Zr (sample 0.08 : 1) exhibited outstanding performance by realizing 98% elimination of synthetic MB in 100 minutes. This is thought to be due to a decreased rate of electron–hole pair recombination that transpires upon doping. Therefore, it is proposed that Zr-doped TiO2 can be used as an effective photocatalyst material for various environmental and wastewater treatment applications. The good docking scores and binding confirmation of Zr-doped TiO2 suggested doped nanoparticles as a potential inhibitor against selected targets of both E. coli and S. aureus. Hence, enzyme inhibition studies of Zr-doped TiO2 NPs are suggested for further confirmation of these in silico predictions.