Abstract
Density functional theory (DFT) calculations were performed to investigate the adsorption of CS2 molecule on the Zn12O12 nano-cage. The adsorption energy in the most stable configuration is −1.39eV and the HOMO–LUMO energy gap (Eg) of the nano-cage is decreased from 4.19 to 3.67eV upon the CS2 adsorption. The Eg of the nano-cage is decreased by increasing the number of the CS2 molecules. Also, it was found that the field electron emission from the Zn12O12 surface may be improved upon the adsorption of CS2 molecules due to decrease of work function. The strong adsorption of the CS2 on the Zn12O12 nano-cage indicates the potential application of the nano-cage for CS2 capture and storage.
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