Photocatalytic and bactericidal properties and molecular docking analysis of TiO 2 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, TiO 2 stands out due to its potential for use in multifaceted applications. One way to improve the catalytic and antimicrobial potential of TiO 2 is to dope it with certain elements. In this study, Zr-doped TiO 2 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-TiO 2 . XRD spectra showed a linear shift of the (101) anatase peak to lower diffraction angles (from 25.4° to 25.08°) with increasing Zr 4+ 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 TiO 2 nanoparticles, which denotes the formation of TiO 2 . Experimental results indicated that with increasing dopant concentrations, photocatalytic potential was enhanced significantly. In this respect, TiO 2 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 TiO 2 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 TiO 2 suggested doped nanoparticles as a potential inhibitor against selected targets of both E. coli and S. aureus . Hence, enzyme inhibition studies of Zr-doped TiO 2 NPs are suggested for further confirmation of these in silico predictions.