Encapsulation of heavy metal ions via adsorption using cellulose/ZnO composite: First principles approach

The primary goal of the current research is to describe an effective and eco-friendly adsorbent for the removal of aquatic micropollutants. The design of the cellulose-modified zinc oxide (ZnO) nanocomposite was successfully carried out by density functional calculations. The proposed structures of the constituent and composite materials were confirmed using formation energy (E_f), frontier orbitals, band gaps (E_gap), density of state (DOS) plots, natural bond orbitals (NBO), and UV-Vis spectral analysis. The cellulose/(ZnO)₁₂ composite was further used for the adsorption of different heavy metal ions such as Hg(II), Pb(II), Cd(II), Ni(II), and As(III) through calculation of electronic and optical properties. The values of the adsorption energy (E_ads) show that the As(III) interacted better with the composite in both phases, i.e., gas (-806.98 kcal/mol) and aqueous (-491.66 kcal/mol). The analysis of frontier molecular orbital data exhibited a decrease in the E_gap of composite@metal ion complexes. The high negative value of the solvation energies (ΔE_sol) indicates the suitability of composite@metal ions in an aqueous environment. The nature of interactions between metal ions and the composite unit is analyzed by noncovalent interactions (NCI) and the quantum theory of atoms in molecules (QTAIM). The theoretical results of the present study show the feasibility of the cellulose/(ZnO)₁₂ composite for the removal of heavy metal ions and provide useful information to experimentalists to treat contaminated water.