Density Functional Study to Investigate the Ability of (ZnS)n (n = 1–12) Clusters Removing Hg0, HgCl, and HgCl2 via Electron Localization Function and Non−Covalent Interactions Analyses

Abstract

In this study, the density functional theory is used to study the ability of (ZnS)n clusters to remove Hg0, HgCl, and HgCl2 and reveals that they can be absorbed on (ZnS)n clusters. According to electron localization function (ELF) and non−covalent interactions (NCI) analyses, the adsorption of Hg0 on (ZnS)n is physical adsorption and the adsorption ability of (ZnS)n for removing Hg0 is weak. When (ZnS)n adsorbs HgCl and HgCl2, two new Hg−S and Zn−Cl bonds form in the resultant clusters. An ELF analysis identifies the formation of Hg−S and Zn−Cl bonds in (ZnS)nHgCl and (ZnS)nHgCl2. A partial density of states and charge analysis confirm that as Hg0, HgCl, and HgCl2 approach (ZnS)n clusters, atomic orbitals in Hg and Zn, Hg and S, as well as Zn and Cl overlap and hybridize. Adsorption energies of HgCl and HgCl2 on (ZnS)n clusters are obviously bigger than those of Hg0, indicating that HgCl and HgCl2 adsorption on (ZnS)n clusters is much stronger than that of Hg0. By combining ELF analysis, NCI analysis, and adsorption energies, the adsorption of HgCl, and HgCl2 on (ZnS)n clusters can be classified as chemical adsorption. The adsorption ability of (ZnS)n clusters for removing HgCl and HgCl2 is higher than that of Hg0.