Experimental and Computational Study of Zr and CNC-Doped MnO₂ Nanorods for Photocatalytic and Antibacterial Activity

Abstract

Cellulose nanocrystals (CNC), MnO 2 , CNC-doped MnO 2 , and Zr/CNC-doped MnO 2 were prepared with a hydrothermal method to assess their photocatalytic and antibacterial properties. Various characterizations were undertaken to determine the phase composition, the existence of functional units, optical characteristics, elemental analysis, surface topography, and microstructure of the prepared materials. Sample crystallinity was improved, whereas a decrease in crystallite size was observed with increasing amounts of dopants. Incorporation of dopants (CNC and Zr) into MnO 2 instigated a transformation in morphology from nanoclusters to nanorods with different diameters. Furthermore, photocatalytic activity experiments indicated a more effective degradation of methylene blue (MB) dye with CNC-doped MnO 2 and Zr/CNC-codoped MnO 2 while enhancing the bacterial efficacy for both G +ve and G −ve. Density functional theory was utilized to model the structures and elucidate their bonding and charge transfer mechanisms. The Zr/CNC-MnO 2 system showed charge depletion around Mn atoms, while charges were observed to accumulate around oxygen atoms.

Nb/Starch-Doped ZnO Nanostructures for Polluted Water Treatment and Antimicrobial Applications: Molecular Docking Analysis

“…The fast electron–hole recombining rate of photogenerated e – /h+ pairs, which perturbs photodegradation activity, is the fundamental restriction of ZnO as a photocatalyst. It has also been highlighted that the optical absorption capability of ZnO, which was linked to its wide energy band gap, affects its solar energy conversion performance. , …”

“…It has also been highlighted that the optical absorption capability of ZnO, which was linked to its wide energy band gap, affects its solar energy conversion performance. 38 , 39 …”

Kinetic Study of the Removal of Methyl Orange Dye by Coupling WO3/H2O2

“…Advanced oxidation processes based on UV, photo catalysis, Fenton, and Fenton-like oxidation were suggested for the removal of pollutants from an aqueous media [1][2][3][4][5][6]. Among these methods, Fenton reactions attracted much attention and showed high removal e ciency of di erent dyes from wastewater [7][8][9][10].…”

Synthesis and Characterization of MnO2@Cellulose and Polypyrrole-Decorated MnO2@Cellulose for the Detection of Chemical Warfare Agent Simulant

“…Hence, the synthesized MnO 2 @CE and MnO 2 @CE/PPy were compared with pure cellulose to detect the CWA simulant. MnO 2 @CE has proven its wide applicability in wastewater treatment [ 35 ], supercapacitors [ 36 ], lithium-ion batteries [ 37 ], antibacterial activity [ 38 ], and formaldehyde degradation [ 39 ]. Figure 1 shows the chemical structure of MnO 2 @CE/PPy.…”