Eliminating Hazardous Thionine Dye from Wastewater Using Pistacia Palaestina Leaf Powder Bio-Adsorbent: an Integrated Empirical and Density Functional Theory Approach

In this research work, synthesis and utilization of ZrO₂-Pistacia palaestina leaf (PPL) bio-composite for efficient removal of the Thionine (TH) dye from water have been discussed. Synthesis of bio-composite has been performed via eco-friendly method involving the use of PPL extract for reduction and stabilization of the composite. The characterization of the bio-composite has been made with the help of techniques like FTIR, SEM, XRD, and TEM, and the results of the analysis showed the synthesis of the bio-composite and also adsorption of the TH dye on it. Adsorption studies have shown that factors like adsorbent amount, pH, dye concentration, and temperature play crucial role in the performance of the adsorption capacity. In addition to this, Density Functional Theory (DFT) has been used to analyze the molecular stability and reactivity of the dye. Results of DFT study show that the dye has low ΔEgap value i.e., 1.599eV and therefore it possesses high chemical reactivity.