Removal of Lead and Copper on ZSM-5 Zeolite by Computational Chemistry Method

Abstract

The interaction of lead and copper ions on ZSM-5 was investigated under computational chemistry method. The adsorption energy of these various lead and copper form molecules on ZSM-5 of which the structures are treated as the rigid molecules were determined at the ONIOM2 (B3LYP/ SDD :UFF) and ONIOM2 (B3LYP /6-31G (d,p): UFF) theoretical level approached, respectively. The interaction is found to bound at density electron site (Oxygen atom) of ZSM-5. It was found that the extended zeolitic framework covering the nanocavity was essential for describing the confinement effect of the zeolite. The results of these calculations show that the zeolite can be used to adsorb lead and copper. Heavy metal ions are pollutant in the environment. There for, zeolite can be use to treat wastewater before discharge into the public water supply.