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 Al₂O₃ surface. Non-linear optical properties (NLO) results empha

SUBMITTER: Ibrahim SM 

PROVIDER: S-EPMC11208540 | biostudies-literature | 2024 Jun

REPOSITORIES: biostudies-literature