DFT, Experimental and Photocatalytic Efficiency of CoCl2 and CoCl2-Thiourea Codoped TiO2 Nanoparticles

Abstract

Density Functional Theory (DFT) gives greater idea about the electronic behaviour of molecules. In this work TiO 2 (TTDO) nano particles doped with CoCl 2 (CCT) and CoCl 2 -thiourea codoped (CCTT) were studied by DFT, synthesis, characterisation and photo degrading efficiency for Acid Orange 7 dye. The computations were performed using B3LYP/631G** in gas phase at 25 °C. Important parameters like bond length, bond order, bond angle, dihedral angle, charge density, dipole moment and molecular orbitals were studied using computation. It was found that the photo degrading ability of CCT and CCTT were increased over TTDO due to doping. This may be due to the enhanced electron density on the Ti atom of CCT and CCTT over TTDO. Further the higher dipole moment and narrow band gap of CCT and CCTT were responsible for their higher photo catalytic activity. As a whole the electronic effect governs the higher photocatalytic activity of the CCT and CCTT over TTDO.