Theoretical and Experimental Analysis for the Removal of Dye from Aqueous Solution by Using Charcoal from Pomegranate Seeds

This study initiates an experimental and theoretical investigation to evaluate the selective and competitive adsorption of two dyes, sulforhodamine B and Brilliant Green, on coal from pomegranate seeds. For this purpose, the effects of numerous parameters like initial dye concentration, initial pH, adsorbent dose and solution temperature were examined and studied in batch mode. The experimental results indicate that the adsorption is fast and fits better with the quasi-second order kinetic model than the quasi-first order kinetics. Adsorption data were studied using Langmuir and Freundlich isotherms. The obtained results showed that the Freundlich model provided a better correlation of the experimental data. The geometries of sulforodamine B and Brilliant Green were optimized using Gaussian 09W software through the density functional theory (DFT) at the theoretical level B3LYP / LanL2DZ, and the calculations (link length and connection angle) were well matched with experimental data at both levels.