Synthesis and Characterization Iron Oxide Nanoparticles (α-Fe2O3 NPs) For Removal of Eriochrome Black T Form Aqueous Solution: Expermantal and DFT Study

Abstract

The aimof this work is to explore the elimination of Eriochrome Black T from a water solution using iron oxide nanoparticle adsorbent. α-Fe₂O₃ NPs were produced using the green process and characterized using a variety of methods, including EDX, XRD, and SEM. Batch adsorption tests were conducted with a number of variables, including contact duration, effect PH, and temperature. The results revealed that Eriochrome Black T had the maximum removal efficacy on α-Fe₂O₃ NPs after 150 minutes of contact. The equilibrium data were well suited to the Freundlich model. Kinetic studies show that the pseudo-second-order model may represent Eriochrome Black T methods of adsorption. the thermodynamic investigation indicate the adsorption process is a exothermic and spontaneous in nature.

We performed DFT calculations using Gaussian 09 with B3LYP/6-311G(d,2p) basis sets to study the interaction between Eriochrome Black T dye (EBT) and α-Fe₂O₃ NPs. The results indicate significant shifts in highest occupied molecular orbital (HOMO), and the lowest unoccupied molecular orbital (LUMO) energies and an increased energy gap, suggesting chemisorption and decreased stability of the EBT-Fe₂O₃ NPs complex compared to isolated α-Fe₂O₃ NPs.