Zr-doped TiO2 Research Articles

Slot-structured catalytic membrane for sustained oily particulate matter removal with a low pressure drop

Oily particulate matter (PM) filtration faces the problems of high pressure drop and difficult regeneration. Herein, vertical arrays of MnO2 nanosheets was assembled on Zr doped TiO2 (Zr-TiO2) nanofibers to construct a core–shell structure MnO2@Zr-TiO2 (CSMT-x) catalytic membranes for highly efficient oily PM filtration and decomposition. The confining effect of the ultrathin MnO2 nanosheets enhances PM capture efficiency, and the increase of effective contact area between MnO2 and oily PM accelerate the decomposition of oily PM. The optimized CSMT-3 catalytic membrane exhibited high gas permeability and redox capacity, outperforming the Zr-TiO2 (Bare T) membrane with over 99.97 % PM filtration efficiency and a low pressure drop at the temperatures of 25–425 °C. The catalytic decomposition of PM prevented the accumulation of particles on the membrane surface, which inhibited the formation of cake layer. Therefore, the CSMT-3 membrane exhibited a slight increase in pressure drop (less than 120 Pa) even after 120 h long-term filtration. This work may contribute to the development of advanced multifunctional membranes for purification of oily PM.

The combination of DFT and OghmaNano framework to study the heat stability and minimizing voltage losses in perovskite solar cells

This study employs DFT calculation to inspect the influence of Zirconium (Zr) element on heat stability and minimizing voltage losses in perovskite solar cells (PSCs) electron transport layer (ETL) constructed from TiO2 bulk semiconductor. The band structure (BS), density of states (TDOS and PDOS), optical dielectric properties, refractive index, extinction coefficient, absorption coefficient, and energy loss phenomena for both pristine TiO2 and Zr-doped TiO2 were comprehensively analyzed. To keep the empirical results consistent, organic and hybrid material Nano (OghmaNano) simulation tools were used to simulate the behavior of 6.25 % Zr-doped TiO2 as an ETL within PSCs. Further simulation explored PSCs' electrical and optical behavior utilizing CH3NH3PbI3 with Zr-doped TiO2 as the ETL. Crucial parameters were determined, including charge carrier density, charge carrier recombination, quantum efficiency, I–V characteristics, device performance, and heat stability. The significant results of this study establish the fact that Zr doping into the TiO2 produces good device performance and maintains thermal stability in PSCs. Interestingly, the band gap achieved from BS and the density of states for pure and doped TiO2 were almost the same. A comparative evaluation of the effects of double ETL structure devices, shedding light on their distinctive contributions to device architecture, was presented. This research provides valuable insights into optimizing efficiency and stability in PSCs for sustainable energy applications.

Enhanced photodegradation of methylene blue by Zr-doped TiO2:A combined DFT and experimental investigation

The effective mitigation of effluents in water has attracted researchers as a foremost task for addressing environmental concerns. To overcome these concerns, TiO2 (labeled as PCT-1) and Zr-doped TiO2 (labeled as PCT-2) nano catalysts are prepared by an efficient sol–gel protocol and their photocatalytic degradation performance of methylene blue (MB) is investigated. The structural integrity of nanostructures is determined by analytical tools. More than 96 % MB degradation is observed when PCT-2 is subjected to ultraviolet light for 180 min. Nanosized PCT-2 exhibits attractively advanced photocatalytic performance than PCT-1 owing to lower electron–hole pair recombination (3.02 eV) as well as superior photon capture via oxidation by photocatalytic response (confirmed through active species trapping scavenger tests). Furthermore, the results of bandgap are also confirmed by spin-polarized density functional theory (DFT) computations. The findings of this study indicate that band tuning is an attractive photocatalytic system for improving catalytic performance.

Fabrication of TiO2 photoelectrodes doped with copper and zirconium to improve electron generation and flow in dye-sensitized solar cell

Dye-sensitized solar cell (DSSC) are devices that convert solar light into electricity using a semiconductor substance, e.g. TiO2. Although DSSC are environmentally friendly and economical, they exhibit a low energy conversion efficiency. In this study, to improve its energy conversion efficiency, a DSSC in which TiO2 was doped with transition metals (TMs) such as Cu and Zr was fabricated by a sol–gel method. Doping with TMs extended the light-absorption range of TiO2 to the visible-light region, generating more electrons and improving electrical conductivity. The successful doping of Cu, Zr in the fabricated photoelectrode was confirmed by X-ray diffraction (XRD) and FESEM–energy dispersive X-ray spectroscopy (EDS) analyses, and doping with Cu, Zr increased the dye adsorption amount and current density of DSSC. In addition, the electron-transfer resistance was confirmed to be reduced by electrochemical impedance spectroscopy (EIS) analysis, and the electron movement, speed, and lifetime were improved by Intensity-modulated photocurrent spectroscopy (IMPS) and intensity-modulated photovoltage spectroscopy (IMVS) analyses. The electrical properties of the Cu, Zr-doped TiO2 photoelectrodes were determined from the chemical capacitance and recombination resistance calculations, and the results revealed that the efficiency was improved by Cu, Zr doping. In conclusion, the Cu, Zr doping of the photoelectrode improved the electron generation and flow of TiO2, thereby increasing the energy conversion efficiency of the DSSC by up to 3.28%

A universal polymer-assisted route to fabricate Zr-doped TiO2 nanocomposite: boosting reactive desulfurization

A universal polymer-assisted route to fabricate Zr-doped TiO2 nanocomposite: boosting reactive desulfurization

One-step hydrothermal synthesis of Zr-doped brookite TiO2 nanorods for highly efficient perovskite solar cells

Perovskite solar cells (PSCs) fabricated of TiO2 electron transporting material (ETM) have aroused tremendous attention, but their power conversion efficiency (PCE) needs further improvements. In this study, for the first time, zirconium (Zr)-doped brookite TiO2 nanorods (ZTO) are synthesized by a facile route and subsequently employed as an ETM in PSCs which finally achieves a considerable PCE of 19.42 % by optimizing all operating conditions. Further characterizations have been undertaken to explore in detail the effects of Zr doping on the nature of the perovskite active layer and the photovoltaic performance. As a consequence, the enhanced PCE can be ascribed to the high quality perovskite crystals and a more favorable energy level alignment between the perovskite layer and ZTO mesoporous layer.

Nitrate Reduction Reaction on Zr-Doped TiO2 (101) Surfaces Investigated by First-Principles Calculations

Electrochemical nitrate reduction to ammonia is an efficient strategy for nitrate removal and ammonia production in ambient conditions. TiO2 is a promising electrocatalyst for such a reaction, but chemical doping is still needed to further improve the electrocatalytic properties of TiO2. Here, we investigated the effect of Zr-doping on the nitrate reduction reaction processes on the (101) surface of anatase TiO2 using first-principles calculations. Two models with different Zr-doping levels were built. The reaction pathways and the potential-determining steps were established based on a thorough investigation of the variation in Gibbs free energy of each possible elementary step. The results show that a high level of Zr doping was effective to lower the Gibbs free energy for nitrate adsorption; however, Zr doping may promote the competing hydrogen evolution reaction (HER) by reducing the adsorption Gibbs free energy of H. Moreover, Zr doping also increases the adsorption Gibbs free energies for the intermediate products NO2 and NO, which may result in an earlier termination of the reaction, by releasing the intermediates as the final products without producing ammonia. Therefore, Zr doping may decrease the Faradaic efficiency and selectivity of TiO2 for the reaction and should be treated with caution experimentally.

Study on the preparation of molecularly imprinted ZrO2-TiO2 photocatalyst and the degradation performance of hydroquinone.

In this paper, molecularly imprinted Zr-doped TiO2 photocatalysts (MIP-ZrO2-TiO2) were prepared by the molecularly imprinted sol-gel method for the photocatalytic degradation study of hydroquinone (HQ) as the target pollutant. For the effectiveness of the MIP-ZrO2-TiO2 catalyst in degrading HQ, the effects of Zr doping ratio, imprinted molecule dosage, calcination conditions, and pollutant concentration on its photocatalytic activity were investigated. XRD, TEM, XPS, and other techniques were used to evaluate the materials, and the findings revealed that MIP-ZrO2-TiO2 films with imprinted HQ were successfully produced on the ZrO2-TiO2 surface. The optimal preparation conditions were n(Ti):n(Zr) = 100:8, m(HQ) = 1.5g, 550°C for the calcination temperature, and 2h for the calcination duration. The optimum reaction conditions were 10mg/L HQ concentration, 1g/L catalyst dose, and a pH of 6.91. According to the findings of photocatalytic tests, during 30min of UV lamp (365nm) irradiation, the degradation rates of MIP-ZrO2-TiO2, ZrO2-TiO2, and TiO2 for HQ were 90.58%, 83.94%, and 58.30%, respectively. The findings revealed that the doping of Zr metal and the addition of imprinted molecules improved the photocatalytic activity of TiO2, which can be used for the efficient treatment of low concentrations of hard-to-degrade hydroquinone.

Zr doped flexible TiO2 nanofibrous membranes for high-efficiency oily particulate matter removal from high temperature flue gas

The filtration of high-temperature flue gases containing complex gas composition and oily particulate matter (PM) poses great challenges to the design of air filtration membranes. Ceramic nanofibers are potential membrane materials that possess the thermal resistance necessary for high-temperature filtration but the inherit poor brittleness limits their use. Herein, we report the fabrication of a flexible and porous Zr-doped TiO2 nanofibrous membrane (Zr–TiO2 NFM) for oily PM removal from high-temperature flue gas. The doping of Zr4+ ions not only improved the mechanical strength, leading to an outstanding tensile strength as high as 1.78 MPa, but also endowed a high specific area (68.34 m2 g−1). The prepared Zr–TiO2 NFMs possessed a high filtration efficiency of 99.98% with low pressure drop of 96 Pa (industrial gas velocity of 1 m∙min−1) and excellent long-term stability after 5 cycles of filtration at 350 °C. Significantly, different capture and evolution behaviors of PM at 25–350 °C were discovered. Below 200 °C, the oily particles would adhere, coalesce, spread out and form oil film on fibers. Different from oily particles, the non-oily particles would attach and accumulate on the fibers when temperatures are higher than 200 °C. This study brings a new insight to deeply understanding the capture process of PM at different temperatures and designing next-generation membranes for high temperature flue gas filtration.

Zr-doped TiO2 ceramic nanofibrous membranes for enhancing photocatalytic organic pollutants degradation and antibacterial activity

Titanium dioxide (TiO2) is well known for its photocatalytic and antibacterial properties which are widely used in organic pollutants treatment and antibacterial. However, the fast recombination of electron-hole pairs of TiO2 and the wide bandgap energy during photocatalysis progress are prominently degrades its photocatalytic efficiency. In this study, we designed and investigated Zr-doped TiO2 ceramic nanofibrous membranes with enhanced photocatalytic properties for dye scavenging and bacteria inactivation. A mixture solution of poly(acrylonitrile) (PAN) and preceramic polymers (Zr-doped polytitanoxane) was electrospun to fabricate Zr-doped TiO2 ceramic nanofibrous membranes, which were then carbonized in argon at 600 °C and calcined in air at 400 °C. It was found that the morphologies, structures, and characteristics of ceramic nanofibrous membranes were significantly influenced by the composition and content of preceramic polymers. The doping of Zr element improved photocatalytic activity of ceramic nanofibrous membranes and achieved efficient antibacterial activity. This work demonstrates a new strategy for the fabrication and application of multifunctional TiO2 composites by incorporating with ceramic nanofibrous membranes.

Photocatalytic degradation of orange II dye via high pore volume polymorph zirconium-doped titania under visible light irradiation

A series of mixed-phase Zr-doped TiO2 was utilized for the photocatalytic degradation of orange II dye. These materials were synthesized through a sol–gel technique by varying the amounts of zirconium in the photocatalysts. These materials were characterized using X-ray diffraction (XRD), transmission electron microscopy (TEM), X-ray fluorescence (XRF), Raman spectroscopy, thermogravimetry analysis (TGA), and X-ray photoelectron spectroscopy (XPS) among others. XRF and XPS data showed that the elemental composition of the photocatalysts consists of zirconium, titanium, and oxygen. In addition, XRD and Raman spectroscopy confirmed the existence of anatase and rutile phases of TiO2. The TGA analyses showed that the undoped TiO2 was the most stable, with no significant weight loss during the heating range. Furthermore, the materials can effectively degrade orange II dye solution up to 7 cycles through asymmetric cleavage of the azo bond.

Microwave assisted sol-gel approach for Zr doped TiO2 as a benign photocatalyst for bismark brown red dye pollutant.

A microwave supported sol-gel approach was developed in this study to fabricate Zr-doped TiO2 mesoporous nanostructures for efficient photocatalytic activity on bismark brown red (BBR) dye under visible light illumination. Sophisticated analytical techniques such as X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), high resolution transmission electron microscopy (HRTEM), field emission scanning electron microscopy (FESEM) with energy dispersive X-ray spectroscopy (EDX), X-ray fluorescence analysis (XRF), Fourier transform infrared (FT-IR), ultraviolet-visible diffuse reflectance (UV-vis-DRS) spectroscopy and Brunauer-Emmet-Teller (BET) surface area analyses were used to obtain their structural, electrical: optical and spectroscopic characteristics. The analysis results revealed that the developed nanostructures exhibited strong broad absorption in the visible region with good adsorption capacity and thus enhanced photocatalytic performance. The average crystallite size was found to be 12.5 nm (UTO), 6.4 nm (ZT4), and 4.7 nm (ZT4M4) respectively. The nanocatalysts (ZT4M4) showed a decrease in bandgap and particle size with an increase in the surface area of the Zr-TiO2 nanoparticles (119 m2 g-1). In comparison to previous studies on the photocatalytic degradation of BBR dye under visible light irradiation employing Ni-S co-doped (110 min), Cu-doped TiO2 (75 min), etc., ZT4M4 exhibited a remarkable degradation rate of 99% in 50 minutes. This may be due to the hydroxyl radicals being the principle reactive species responsible for the BBR dye oxidative degradation. The present study showed that ZT4M4 was found to be the best photocatalyst for the BBR dye degradation under the optimal conditions.

Enhancing mechanical and photocatalytic properties by surface microstructure regulation of TiO2 nanofiber membranes

In this work, TiO2 nanofiber membrane (NFM) with a complete surface microstructure was prepared through regulating the surface microstructure of TiO2 NFM by doping Zr. The crystal structures and morphological analyses indicated that the nanofiber membranes were consisted by disordered accumulation of Zr-doped TiO2 nanofibers with a crack-free surface, small grain size and high aspect ratio. When the doping amount of Zr was 0.8 mL, the tensile strength of the doped membranes reached 1.27 MPa, which was 60.7% higher than that of pure TiO2 NFM. The photocatalytic performance of Zr-doped TiO2 NFM was evaluated by the degradation performance of Methylene orange (MO) under simulated sunlight irradiation. Compared with the undoped TiO2 NFM, the 0.8-Zr/TiO2 NFM presented a higher catalytic degradation efficiency (improved by 69.6%), and the photocatalytic performance maintained stable after five circulating. It was found that the doping of Zr ions effectively limited the surface crack size and grain size of TiO2 nanofibers, thereby improving the tensile strength, and enhanced the surface area effect and carrier transfer efficiency of TiO2 NFM. On the other hand, a narrow band-gap was obtained by doping a small amount of Zr ions, which expanded the visible light response range to improve the photocatalytic performance of TiO2 nanofibers.

The effect of Zr (IV) doping on TiO2 thin film structure and optical characteristics

Dense thin films of TiO2 and TiO2 doped with Zr4+ were spin coated on glass substrate and annealed at 450 °C. The optical characteristics and crystalline structure were studied using UV–vis, PL, XRD, and SEM. X-ray investigation proved that an anatase phase was formed in all Zr-doped samples (0, 0.5, 1, 5, and 10 %). Zr-doping changes the band gap energy from Eg = 3.48 eV (undoped) to 3.57 eV (1 % doping), along with the large size of Zr4+ results in slight lattice enlargement. Increasing Zr-doping beyond 1.0 % is associated with decreasing the band gap due to amorphization of TiO2. The anatase crystallites growth is stalled with increasing doping; from 23.5 nm to 10.43 nm and micro-strain increases with increasing doping concentration. The changes in optical properties, crystal growth and structure properties are due to lattice strain created by the collective effect of Zr-doping and reduction in crystallite size. Zr-doped TiO2 nanoparticles exhibited typical photoluminescence (PL) matching to the visible spectrum region when excited at 275 nm. The produced thin films had a lower rate of electron–hole recombination than TiO2 that was not doped.

The composite of Zr-doped TiO2 and MOF-derived metal oxide for oxidative removal of formaldehyde at the room temperature

Formaldehyde (HCHO) is a common organic pollutant, and it is necessary to prepare an efficient catalyst to degrade it. Metal oxides, especially TiO2, have received widespread attention in the field of HCHO degradation. In this paper, a Zr based MOF UiO-66 was added in the process of Zr doping TiO2 to enhance the ultraviolet light absorption capacity of the catalyst. Then the supported Ag by photoreduction was used to further improve the dispersibility and visible light absorption capacity of the catalyst. When 1000 mg UiO-66 is added, [email protected]–TiO2–1000U6 shows the best degradation rate of 83.4%, and has good stability. Through a series of characterizations, it was found that the ZrO2 nanoparticles derived from UiO-66 were uniformly distributed on the flake TiO2, and the visible light absorption capacity of the catalyst was significantly improved. This work provides a certain reference value for the application of MOF and its derivatives in the field of HCHO degradation.

Zr-Doped TiO2 Electron Transport Layer for Reduced Hysteresis and Highly Efficient Perovskite Solar Cells

Zr-doped TiO2 electron transport layer for reduced hysteresis and highly efficient perovskite solar cells Chirag Saharan, Pawan S Rana* Department of Physics, Deenbandhu Chhotu Ram University of Science and Technology, Murthal, Sonepat, India, 131039 drpawansrana.phy@dcrustm.orgLarge number of defects in compact TiO2 (c-TiO2) layer hinders the power conversion efficiency (PCE) of hybrid perovskite solar cells (PSCs). Metal doping in c-TiO2 layer has been recognized as a successful approach for boosting the PCE of PSCs. In this work, different amount of Zr is added in c-TiO2 layer and its impact on the photovoltaic properties of methylammonium lead iodide (MAPbI3)-based PSCs is studied. Incorporation of Zr enhanced the charge carrier collection at TiO2/perovskite interface as well as conductivity of TiO2 layer. It is observed that Zr-doping has reduced the dark current significantly by suppressing the leakage path. Consequently, the PSCs with optimal Zr-doping (10 vol%) displays open-circuit voltage (V OC) of 1.076 V, short-circuit current density (J SC) of 23.57 mA cm-2, and PCE of 18.16% under one-sun illumination. From our fundamental study, we confirm that Zr doping in TiO2 is highly beneficial to reduce the hysteresis index (HI) as low as 6.8% in comparison to pristine TiO2 with large HI of 17.9% and it reduces the trap-state density as well as non-geminated recombination losses. Together, our findings will pave the way for engineering the energy level of electron transport layer and fabrication of highly efficient PSCs. Key Words: Hybrid perovskite solar cells; Zr-doping; band alignment, trap-state density, non-geminated recombination losses

Incorporation of Zr-doped TiO2 nanoparticles in electron transport layer for efficient planar perovskite solar cells

Organic–inorganic perovskite solar cells (PSC) are gaining widespread recognition due to their higher performances and low-cost relative to other photovoltaic technologies. However, the efficient charge collection and rapid electron transportation are the key parameters desirable for the development of optimized electron transport layer (ETL) in PSC. In this research work, hydrothermally synthesized zirconium-doped titania nanoparticles (Zr-TiO2) were introduced as an ETL in a n–i–p planar configuration. The Zr-doped TiO2 nanoparticles were characterized for various morphological, structural and optical studies by using SEM, EDX, XRD, Raman, PL and UV-Vis spectroscopy techniques. The photocatalytic activity of newly synthesized Zr-TiO2 nanoparticles was investigated by CV, EIS and tafel measurements. The current–voltage characteristics (J-V) of the newly fabricated PSC devices were investigated under 1 sun condition. The superior power conversion efficiency (PCE) of 12.35 % was observed with 0.2 M Zr-doped TiO2 based ETL in PSC. The remarkable PCE in 0.2 M Zr-doped TiO2 nanoparticles-based PSC is attributed to significant enhancement in charge carrier extraction and due to less recombination reactions at interfaces.

Highly photocatalytic electrospun Zr/Ag Co-doped titanium dioxide nanofibers for degradation of dye

Photodegradation has attracted much attention in wastewater treatment owing to its nontoxicity, high efficiency, and mild reaction conditions. Recently, Zr/Ag co-doped titanium dioxide (TiO2) nanoparticles have been synthesized and showed high photocatalytic activity for dye, but these nanoparticles tend to aggregate together, leading to reduced catalytic sites, which is disadvantageous for their practical application. Therefore, Zr/Ag-co-doped TiO2 nanofibers were prepared using an electrospinning method. For comparison, TiO2 nanofibers and Zr-doped TiO2 nanofibers were also fabricated. The synthesized catalysts were characterized by X-ray diffraction, UV–visible absorption spectroscopy, diffuse reflectance spectroscopy, scanning electron microscopy, attenuated total reflectance Fourier transform infrared spectroscopy, zeta potentials, photoluminescence, and electrochemical impedance spectroscopy. Compared with TiO2 nanofibers and Zr-doped TiO2, Zr/Ag co-doped TiO2 nanofibers have significantly enhanced photocatalytic activity for Congo red owing to the synergetic effects of Zr, Ag, and Ti. The photodegradation of Congo red followed a pseudo-first-order kinetic model. The optimal Zr/Ag-co-doped TiO2 nanofibers with 2 wt% Ag and a mass ratio of ZrO2 to TiO2 of 1:9 exhibits the best photocatalytic activity and the corresponding kinetic constant of 0.0405 min−1 is 12 times higher than that of TiO2 nanofibers. This work will provide data and a technology base for the synthesis of future materials with high photocatalytic activity.

How Can the Introduction of Zr4+ Ions into TiO2 Nanomaterial Impact the DSSC Photoconversion Efficiency? A Comprehensive Theoretical and Experimental Consideration.

A series of pure and doped TiO2 nanomaterials with different Zr4+ ions content have been synthesized by the simple sol-gel method. Both types of materials (nanopowders and nanofilms scratched off of the working electrode’s surface) have been characterized in detail by XRD, TEM, and Raman techniques. Inserting dopant ions into the TiO2 structure has resulted in inhibition of crystal growth and prevention of phase transformation. The role of Zr4+ ions in this process was explained by performing computer simulations. The three structures such as pure anatase, Zr-doped TiO2, and tetragonal ZrO2 have been investigated using density functional theory extended by Hubbard correction. The computational calculations correlate well with experimental results. Formation of defects and broadening of energy bandgap in defected Zr-doped materials have been confirmed. It turned out that the oxygen vacancies with substituting Zr4+ ions in TiO2 structure have a positive influence on the performance of dye-sensitized solar cells. The overall photoconversion efficiency enhancement up to 8.63% by introducing 3.7% Zr4+ ions into the TiO2 has been confirmed by I-V curves, EIS, and IPCE measurements. Such efficiency of DSSC utilizing the working electrode made by Zr4+ ions substituted into TiO2 material lattice has been for the first time reported.

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.