COMPUTATIONAL STUDIES ON THE INTERACTION OF DIRECT DYE, PHTHALATE, PESTICIDE FROM WASTEWATER WITH COPPEROXIDE NANOPARTICLES

Abstract

Dyes, pesticides, phthalates have wide applications in various industries like paint, textile, fertilizers, plastic and paper industries. They are released as waste materials by these industries during cleaning process and have detrimental impacts on aquatic environment. Now a days heterogenous catalysis and adsorption studies have been gaining much popularity worldwide due to its versatility. Reported data shows that many adsorbents were used to remove these components like activated carbon, zeolites some metal oxide like TiO2, ZnO, however they are expensive and highly toxic. So present research focused on the nanoparticle which is cheap, less toxic and remove maximum number of pollutants from waste water. Heterogenous adsorption mechanism of three components namely, bifenthrin, dioctyl phthalate and direct yellow dye with Copper Oxide (CuO) was probed to determine interaction prosperity on basis of computational kinetics In this work Density Functinal Theory (DFT) at the energy level of GGA/PW91 basis set double zeta (DZ) was conducted to evaluated the interaction behavior of Copper oxide nanoparticle with Direct yellow dye, Bifenthrin, and dioctylphthalate. Calculated electronic (EHOMO, ELUMO), kinetic (Ead), and thermodynamic parameters (ΔG, ΔH, and ΔS) based on quantum chemical DFT approach revealed highest interaction of direct yellow dye-24 with Copper oxide (CuO) nanoparticle which is - 3.2758eV, -2.5783 for dioctyl phthalate, -0.3767 for bifenthrin. This research would have tremendous impact in the area of water purification and desalination using Copperoxide (CuO) nanoparticles. We can enhance the removal of a maximum number of wastewater pollutants by employing copper oxide nanoparticles for water purification. This approach is advantageous due to its cost-effectiveness, less-toxic nature, and high adsorption efficiency