DFT Study of CO2 Adsorption on the Z1112O12 Nano-cage

摘要

Covalent functionalization of a Z1112O12 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 Zn_(12)O_(12) 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 mm significantly detected by pristine Zn_(12)O_(12) 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.