First-principles investigation of graphene sheet for sensing carbon dioxide

Density functional theory (DFT) calculations at the B3LYP/6-31G level are performed to investigate the adsorption properties of CO2 adsorbed on the surface of graphene sheet. According to the obtained results, the process of CO2 molecule adsorption on different sites of the graphene surface is exothermic and configurations are stable. The CO2 molecule physisorbed on the surface of graphene sheet so, the adsorption energy is not so large to hinder the recovery of graphene, therefore, the sensor will possess short recovery time. NBO and MEP analysis indicated that the CO2 molecule can be adsorbed on the graphene sheet with a charge transfer from the CO2 molecule to the graphene.

Keywords:

Graphene sheet , Carbon dioxide , DFT , AIM , MEP