Adsorption and dissociation of Cl2 molecule on ZnO nanocluster

Adsorption of chlorine molecule (Cl2) on the Zn12O12 nano-cage has been analyzed using density functional theory. It has been shown that the Cl2 molecule is strongly adsorbed on the cluster via two mechanisms including chemisorption and dissociation with Gibbs free energy changes in the range of −0.36 to −0.92 eV at 298 K and 1 atm. These processes also significantly change the electronic properties of cluster by decreasing its HOMO/LUMO energy gap and increasing the work function. The Fermi level shifts towards lower energies upon the interactions between Cl2 and the cluster, resulting in raised potential barrier of the electron emission for the cluster and hence avoiding the field emission. The Zn12O12 cluster is transformed to a p-type semiconductor substance upon the Cl2 dissociation. We believe that the obtained results may be helpful in several fields of study such as sensors, catalysts, and field emission investigations.