Effects of Degradation on Photocatalytic Activity and Electronic Properties of CuAl₂O₄: A Density Functional Theory Study

Abstract: The study investigated the photocatalytic properties of the CuAl₂O₄ compound containing metal oxides. The X-ray diffraction analysis was used to refine the atomic arrangement in the material, and the Generalized Gradient Approximation (GGA-PBE) was applied in electronic and optical calculations using CASTEP code to analyze the structural composition of the compound. The optimized structure was utilized to compute the electronic structure and related properties.The study revealed that the calculated optical bandgap of the compound is 3.39 eV, enabling it to absorb light in the UV range. The electronic charge density distribution results showed a significant interaction between Al-O and Cu-O. The valence bands had substantial contributions from O_p and Al_d, while most of the energy levels in the conduction band were from Cu_d and Cu_s. This distribution enhances charge transfer and reduces recombination rates, thereby improving the efficiency of catalytic reactions.Based on these properties, the CuAl₂O₄ compound is considered a promising material for photocatalytic applications, opening new avenues for its use in photo reactive processes. Keywords: CuAl₂O₄, GGA-PBE, Band Structure Electronic, photo degradation, DFT. Title: Effects of Degradation on Photocatalytic Activity and Electronic Properties of CuAl₂O₄: A Density Functional Theory Study Author: Sattar H. Abed, Ali H. Reshak International Journal of Novel Research in Physics Chemistry & Mathematics ISSN 2394-9651 Vol. 11, Issue 2, May 2024 - August 2024 Page No: 72-84 Novelty Journals Website: www.noveltyjournals.com Published Date: 14-August-2024 DOI: https://doi.org/10.5281/zenodo.13318659 Paper Download Link (Source) https://www.noveltyjournals.com/upload/paper/Effects%20of%20Degradation%20on%20Photocatalytic-14082024-1.pdf