Facile Synthesis of Functionalized TEOS–Acylpyrazolone Hybrid for Removal of Targeted Heavy Metal Ions: An Experimental and DFT Study

• Published in: ChemistrySelect (Weinheim) Vol. 9; no. 36
• Main Authors: Kachhi, Purva, Jadeja, Rajendrasinh N.
• Format: Journal Article
• Language: English
• Published: 01-09-2024
• Subjects: Adsorption; DFT study; Optimization; Pollutants; Polysiloxane; Removal
• ISSN: 2365-6549; 2365-6549
• DOI: 10.1002/slct.202403180

This study broadens the application of 4‐acylpyrazolone, a leading β‐diketone chelating ligand, to include the removal of heavy metal ions in our current work. As organic–inorganic hybrids have gained considerable attention these days due to their widespread applications in the field of Chemistry, we have employed a Schiff base reaction to generate 4‐acetyl‐5‐methyl‐2‐phenyl‐2,4‐dihydro‐pyrazole‐3‐one incorporated polysiloxane material using a cost‐effective one‐pot synthesis. Optimization studies were performed to eliminate Pb(II), Cu(II), and Cr(VI) by varying the beginning metal ion content, the required amount of the adsorbent, pH, required time, and temperature. The considerable opportunity for monolayered chemisorption is illustrated by the observation that adsorption opts for the Langmuir adsorption isotherm, with R2 values of 0.99. It employs an endothermic adsorption mechanism in a study at multiple temperatures and follows a pseudo‐second‐order kinetic model. FMO and MESP investigations of complexes formed through adsorption were successfully carried out through DFT. Material reveals quick recycling up to three alternating rounds with removal efficiencies of 82%, 56%, and 47% for Pb(II), Cu(II), and Cr(VI), respectively. Therefore, it may further be used for extraction of heavy metals from industrial effluents and provides the basis for future scope of this type of organic–inorganic hybrids in water treatment.
Polysiloxane hybrid material (PS‐PMAP) was used to remove Pb(II), Cu(II), and Cr(VI) from the aqueous media, which can be reused up to three cycles in sequence without significant loss in extraction properties. Theoretical FMO and MESP study illustrated that all three metal ions stabilize forming six‐membered chelation rings at the plausible binding site.