Removal of Atrazine from Contaminated Water by Functionalized Graphene Quantum Dots

Abstract

Abstract The limitation of clean water supplies and the increment of water pollution resources, like industrial processes, oil pollution, and herbicides, are urgent reasons for introducing new techniques for treating contaminated water. Atrazine is heavily used as a herbicide due to its high effectiveness and low price. However, its environmental persistence causes water contamination, and human exposure to AAtrazine is linked to several health effects. This work presents a simulation study of the possibility of removing the Atrazine Atrazine from water by functionally activated carbon quantum dots (CQDs), using density functional theory (DFT)at a B3LYP level basis set. The activity of CQDs C46 with a total dipole moment of 0.9 is enhanced by the attachment of chemical groups; for instance, attaching CN and NO2 groups increases the total dipole moment to 8.744 and 9.123, respectively. The effect of the functionalized groups Carboxyl and cyanide was investigated, and confirmed that there was no structure deformation due to the functionalization process. Analysis of the obtained data shows the remarkable adsorption ability of CQDs activated by CN and NO2 groups toward the removal of atrazine herbicides due to positive adsorption energy 1.31, 128, and 1.3 eV obtained from pristine, Carboxyl, and cyanide Graphene respectively. According to the calculated total charge on the complexes Atrazine and CQD and Functionalized CQD, charge transfer mainly depends on the interaction pattern. The values of charges were -0.02, 0.004, and -0.004 for pristine, -Carboxyl, and cyanide graphene, respectively. Therefore, the observed results demonstrated the possibility of applying the chemically modified carbon quantum dots as a potential candidate for the treatment of contaminated water.