Efficient photocatalytic degradation of crystal violet dye and electrochemical performance of modified MWCNTs/Cd-ZnO nanoparticles with quantum chemical calculations

Several literature studies have defined the doping technique of ZnO with a Cd (transition metal) for photocatalysis applications. Despite this, properties and mechanism behind it never been completely explained. The present work outlines effect Cadmium ion on structural, optical, electrochemical impedance photocatalytic Cd-ZnO nanoparticles prepared via simple precipitation method. was characterized using advanced techniques such as powder X-ray diffraction, field-emission scanning electron microscope fitted energy dispersive UV-visible absorbance spectroscopy were performed modification glassy carbon electrode (GCE) multi-walled nanotubes decorated Cd-ZnO. Moreover, NPs displayed superior performance than undoped NPs. Experiments revealed that, compared to higher dopant concentration, photodegradation crystal violet enhanced by use 0.5 mol% catalyst. implantation is assisted faster carrier separation transfer efficiency. Tauc's plots illustrate that incorporation has decreased optical band-gap samples. After doping, valence conduction band modified, contributing development O 2 ‐ , resulting in significant improvement photodegradation. Mulliken atomic charges molecular computed at B3LYP/6-31G level theory. HOMO-LUMO gap alleged photocatalysts calculated density function theory (DFT). Further support our hypothesis degradation dye confirmed IR Mass spectral studies. Computational prediction toxicity degraded organic molecules estimated Toxicity Estimation Software Tool (TEST) United States Environmental Protection Agency. FTIR confirm 100% CV-dye under UV chamber (6 W) after 30 min basic medium. efficiency doped suggest they dual activity water treatment