A DFT study of the selective adsorption of XO2 (X = C, S or N) on Ta-doped graphene

First-principles DFT calculations were applied to investigate the adsorption of the XO2 (X = C, S or N) molecule on the pure graphene or the graphene doped with a Ta atom. The Ta atom could be successfully doped into the graphene sheet with a high binding energy of −5.562 eV. The CO2, SO2 or NO2 interacted weakly with the pure graphene whereas was strongly adsorbed on the Ta-doped graphene with high adsorption energy of −0.952, −1.684 or −2.316...