Adsorption and dissociation of Cl2 molecule on ZnO nanocluster

► Cl2 Adsorption on Zn12O12 nano-cage has been studied using DFT. ► Cl2 is strongly adsorbed on the cluster via chemisorption or dissociation. ► Gibbs free energy changes are in the range of −0.36 to −0.92 eV at 298 K and 1 atm. ► The processes decrease HOMO/LUMO gap of the cluster and increase the work function. ► The Zn12O12 is transformed to a p-type semiconductor upon the Cl2 dissociation.