Article ID Journal Published Year Pages File Type
5361751 Applied Surface Science 2012 6 Pages PDF
Abstract
► 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.
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Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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Adsorption and dissociation of Cl2 molecule on ZnO nanocluster
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