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Article – Journal of Nanoscience and Technology

Journal of Nanoscience and Technology, Volume 4,Issue 1,2018 Pages 310-313


DFT, Experimental and Photocatalytic Efficiency of CoCl2 and CoCl2-Thiourea Codoped TiO2 Nanoparticles
A. Nixon Thangaraj*, C. Ravi Samuel Raj

https://doi.org/10.30799/jnst.096.18040103

This work is licensed under a Creative Commons Attribution 4.0 International License

Density Functional Theory (DFT) gives greater idea about the electronic behaviour of molecules. In this work TiO2 (TTDO) nano particles doped with CoCl2 (CCT) and CoCl2-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.



Keywords: DFT; Photocatalyst; TiO2

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