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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 34, Number 12
BKCSDE 34(12)
December 20, 2013 

DFT Study of CO2 Adsorption on the Zn12O12 Nano-cage
Mohammad T. Baei
Zinc oxide nano-cage, Adsorption, Functional group, CO2
Covalent functionalization of a Zn12O12 nano-cage with CO2 molecule in terms of energetic, geometry, and electronic properties was investigated by density functional theory method. For chemisorption configurations, the adsorption energy of CO2 on the Zn12O12 nano-cage for the first CO2 was calculated −1.25 eV with a charge transfer of 1.00|e| from the nano-cage to the CO2 molecule. The results show that CO2 molecule was significantly detected by pristine Zn12O12 nano-cage, therefore the nano-cage can be used as CO2 storage. Also, more efficient binding could not be achieved by increasing the CO2 concentration. For Physisorption configurations, HOMO–LUMO gap of the configurations has not changed, while slight changes have been observed in the chemisorption configurations.
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