New combined experimental and DFT studies for adsorption of sole Azo-dye or binary cationic dyes from aqueous solution

Abstract Textile-toxic synthetic dyes, which possess complex aromatic structures, are emitted into wastewater from various branches. To address this issue, the adsorption process was applied as an attractive method for the removal of dye contaminants from water in this article. An unprecedented integrated experimental study has been carried out, accompanied by theoretical simulations at the DFT-B3LYP/6-31G (d,P) level of theory to investigate how single Maxilon Blue GRL ( MxB ) dye or and its mixture with MG (Malachite Green) dyes interact with the adsorbent and compare the obtained results with the data obtained through experimentation. The full geometry optimization revealed the physical adsorption of dyes on the Al 2 O 3 surface. Non-linear optical properties (NLO) results emphasized that the complex MG-Al 2 O 3 -MxB is a highly promising material in photo-applications, and the adsorbed binary system is energetically more favorable compared to the adsorbed sole dye system. The experimental results for ( MxB ) dye adsorption onto γ-Al 2 O 3 affirmed that the optimum conditions to get more than 98% uptake were at dye concentration 100 ppm, pH 10, adsorbent content 0.05 g, and equilibrium time only 20 min. The kinetic and isothermal studies revealed that the adsorption accepted with the pseudo-second-order and Freundlich isotherm model, respectively. The removal efficiency of the mixture of MxB and MG dyes was the highest but did not change clearly with increasing the % of any of them. The details of the interaction mechanisms of the sole and binary dyes were proven.