Theoretical approach on Hg2+, Pb2+and Cd2+ions adsorption via phographene

Abstract

Due to widespread concerns regarding health and environmental risks associated with heavy metal ions, wastewater must be cleaned of them. As part of this study, phographene (PG) is investigated for removing Pb2+, Hg2+, and Cd2 + ions from wastewater. It has been proven that PG can be effective in removing heavy metals from watery media. The present study utilizes density functional theory (DFT). By the absorption of Pb2+, Hg2+, and Cd2 + ions, the pure PG gap (HOMO-LUMO) is significantly narrowed. Research shows that faster electron transport rates result in larger charge transfers between cations and PGs and higher binding energies. In the studied complexes, time-dependent DFT analysis indicates a charge transfer between the ligand and the metal. Based on the theory analysis conducted in this paper, experimental studies can be conducted to find PG-based materials that effectively remove contaminants from wastewater.