A Theoretical Study on the Interaction between Zinc Oxide Cluster (ZnO)3 and Mercury Ion (HgOH+)

The interaction between zinc oxide cluster (ZnO)(3) in both pure and hydrated forms with mercury ion (HgOH+) has been investigated by using density functional theory (DFT) approach at the GGA-PBE/DZVP level of theory and climbing image - nudged elastic band (CI-NEB) method. The Fukui indices were used to predict the reactivity of the atoms. The adsorption energies were calculated. The results show that HgOH+ ion is strongly chemically adsorbed on the clusters. The adsorption process does not involve a transition state. When zinc oxide clusters were deposited on the mesoporous silica material (SBA-15), the adsorption ability of the assembly (ZnO)(3)/SBA-15 for HgOH+ is increased comparing to the pristine materials. Furthermore, calculation results show that the (ZnO)(3)/SBA-15 can adsorb HgOH+ even in the presence of a chloride ion.