Monotiring of Zinc Oxide and Zinc Sulfide-Based as Smart Nanomaterials for Water Treatment Through Electron Transfer Characteristics and Density of States Analysis: A Quantum Chemistry Study

The world encounters an increasing challenge for adequate clean water owing to threats coming from enhancing request and reducing supply. In nanoscale, zinc oxide and zinc sulfide have indicated antimicrobial properties which make its potential great for different applications. We employ first-principles calculations to investigate the structural stability and electronic properties of cubic zinc oxide (ZnO) and zinc sulfide (ZnS) heteroclusters with H₂O molecules adsorbed on them. A comprehensive investigation on H₂O grabbing by ZnO/ZnS heteroclusters was carried out using density functional theory (DFT) computations at the Coulomb-attenuating method–Becke, 3-parameter, Lee–Yang–Parr with Dispersion–corrected (CAM–B3LYP–D3/6–311+G(d, p)) level of theory. The notable fragile signal intensity close to the parallel edge of the nanocluster sample might be owing to H/OH binding induced non-spherical distribution of ZnO or ZnS heterocluster. The hypothesis of the energy adsorption phenomenon was confirmed by density distributions of charge density differences, total density of states and molecular electrostatic potential for ZnO/ZnO(H₂O) or ZnS/ZnS(H₂O). A vaster jointed area engaged by an isosurface map for H/OH adsorption on ZnO or ZnS surface towards formation of ZnO(H₂O) or ZnS(H₂O) complex. Therefore, it can be considered that zinc in the functionalized ZnO or ZnS might have more impressive sensitivity for accepting the electrons in the process of H/OH adsorption. It is considerable that when all surface atoms of ZnO or ZnS are coated by OH and H groups, the semiconducting behavior is recovered.