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Open AccessArticle

Photocatalytic Decolorization and Biocidal Applications of Nonmetal Doped TiO2: Isotherm, Kinetic Modeling and In Silico Molecular Docking Studies

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Department of Environmental Sciences, COMSATS University Islamabad, Abbottabad Campus, Abbottabad 22060, Pakistan
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Institute of Environmental Sciences and Engineering (IESE), SCEE, National University of Sciences and Technology, Islamabad 44000, Pakistan
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Natural and Medical Sciences Research Center, University of Nizwa, P.O. Box 33, Birkat Al Mauz, Nizwa 616, Oman
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Department of Chemistry, COMSATS University Islamabad, Abbottabad Campus, Abbottabad 22060, Pakistan
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Department of Chemistry, SNS, National University of Sciences and Technology, Islamabad 44000, Pakistan
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Department of Environmental Sciences, COMSATS University Islamabad, Vehari Campus, Vehari 61100, Pakistan
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Authors to whom correspondence should be addressed.
Academic Editors: Lee D. D. Wilson and Abel Santos
Molecules 2020, 25(19), 4468; https://doi.org/10.3390/molecules25194468
Received: 28 July 2020 / Revised: 29 August 2020 / Accepted: 18 September 2020 / Published: 29 September 2020
(This article belongs to the Special Issue Environmental Applications of Polymers)
Textile dyes and microbial contamination of surface water bodies have been recognized as emerging quality concerns around the globe. The simultaneous resolve of such impurities can pave the route for an amicable technological solution. This study reports the photocatalytic performance and the biocidal potential of nitrogen-doped TiO2 against reactive black 5 (RB5), a double azo dye and E. coli. Molecular docking was performed to identify and quantify the interactions of the TiO2 with β-lactamase enzyme and to predict the biocidal mechanism. The sol-gel technique was employed for the synthesis of different mol% nitrogen-doped TiO2. The synthesized photocatalysts were characterized using thermal gravimetric analysis (TGA), scanning electron microscopy (SEM), X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FT-IR), Brunauer–Emmett–Teller (BET) and diffuse reflectance spectroscopy (DRS). The effects of different synthesis and reaction parameters were studied. RB5 dye degradation was monitored by tracking shifts in the absorption spectrum and percent chemical oxygen demand (COD) removal. The best nanomaterial depicted 5.57 nm crystallite size, 49.54 m2 g−1 specific surface area, 11–40 nm particle size with spherical morphologies, and uniform distribution. The RB5 decolorization data fits well with the pseudo-first-order kinetic model, and the maximum monolayer coverage capacity for the Langmuir adsorption model was found to be 40 mg g−1 with Kads of 0.113 mg−1. The LH model yielded a higher coefficient KC (1.15 mg L−1 h−1) compared to the adsorption constant KLH (0.3084 L mg−1). 90% COD removal was achieved in 60 min of irradiation, confirmed by the disappearance of spectral peaks. The best-optimized photocatalysts showed a noticeable biocidal potential against human pathogenic strain E. coli in 150 min. The biocidal mechanism of best-optimized photocatalyst was predicted by molecular docking simulation against E. coli β-lactamase enzyme. The docking score (−7.6 kcal mol−1) and the binding interaction with the active site residues (Lys315, Thr316, and Glu272) of β-lactamase further confirmed that inhibition of β-lactamase could be a most probable mechanism of biocidal activity. View Full-Text
Keywords: titanium dioxide; water disinfection; photo-biocidal activity; reaction kinetics; molecular docking simulation titanium dioxide; water disinfection; photo-biocidal activity; reaction kinetics; molecular docking simulation
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MDPI and ACS Style

Khan, M.S.; Shah, J.A.; Arshad, M.; Halim, S.A.; Khan, A.; Shaikh, A.J.; Riaz, N.; Khan, A.J.; Arfan, M.; Shahid, M.; Pervez, A.; Al-Harrasi, A.; Bilal, M. Photocatalytic Decolorization and Biocidal Applications of Nonmetal Doped TiO2: Isotherm, Kinetic Modeling and In Silico Molecular Docking Studies. Molecules 2020, 25, 4468. https://doi.org/10.3390/molecules25194468

AMA Style

Khan MS, Shah JA, Arshad M, Halim SA, Khan A, Shaikh AJ, Riaz N, Khan AJ, Arfan M, Shahid M, Pervez A, Al-Harrasi A, Bilal M. Photocatalytic Decolorization and Biocidal Applications of Nonmetal Doped TiO2: Isotherm, Kinetic Modeling and In Silico Molecular Docking Studies. Molecules. 2020; 25(19):4468. https://doi.org/10.3390/molecules25194468

Chicago/Turabian Style

Khan, Muhammad S.; Shah, Jehanzeb A.; Arshad, Muhammad; Halim, Sobia A.; Khan, Ajmal; Shaikh, Ahson J.; Riaz, Nadia; Khan, Asim J.; Arfan, Muhammad; Shahid, Muhammad; Pervez, Arshid; Al-Harrasi, Ahmed; Bilal, Muhammad. 2020. "Photocatalytic Decolorization and Biocidal Applications of Nonmetal Doped TiO2: Isotherm, Kinetic Modeling and In Silico Molecular Docking Studies" Molecules 25, no. 19: 4468. https://doi.org/10.3390/molecules25194468

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