Photo Catalytic Activity, Optical, DFT and Spectral (FT-IR, FT-Raman, UV-Visible) Appraisal on

Abstract

Copper chloride-modified 3-hydroxy-2-(3-nitrophenyl)-4H-chromen-4-one-TiO₂ (CHT) nano particles were produced using the reflux method. It was structurally examined using a number of analytical and spectroscopic techniques, including Fourier-transform infrared (FT-IR) spectroscopy, FT-Raman spectroscopy, ultraviolet-visible (UV-Vis) spectroscopy, and powder XRD. Furthermore, theoretical research was carried out to investigate the electrical characteristics of CHT. B3PW91/LANL2DZ calculates the molecule's frontier molecular orbital (FMO) and molecular electrostatic potential (MEP) at the theoretical level. The CHT band gap energy was reduced from 3.30 eV (bare TiO₂) to 1.16 eV. UV irradiation was used for the photocatalytic breakdown of Malachite Green dye, which resulted in a higher efficiency.