Zn12O12 nano-cage as a promising adsorbent for CS2 capture

• Adsorption of CS2 molecule on Zn12O12 nano-cage were investigated using DFT calculations.
• CS2 is chemically adsorbed on the nano-cage with adsorption energy of −1.39 eV.
• The field emission properties of the nano-cage are improved upon the CS2 adsorption.
• The results show that Zn12O12 nano-cage can be a promising adsorbent for CS2 capture.

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 −1.39 eV and the HOMO–LUMO energy gap (Eg) of the nano-cage is decreased from 4.19 to 3.67 eV 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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