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Adsorption of chlorine molecule (Cl 2 ) on the Zn 12 O 12 nano-cage has been analyzed using density functional theory. It has been shown that the Cl 2 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 −0.92eV at 298K and 1atm. These processes also significantly...
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