A Grimme dispersion-corrected density functional theory (DFT-D) calculations are performed to explore the electronic structures and adsorption behaviors of graphene oxide (GO) and Yttrium doped graphene oxide (Y doped GO) toward the adsorption of H2O, CO, and C2H4 molecules. The HOMO and LUMO spatial distributions, the electrostatic potential charges, and the field that corresponds to the electrostatic potential are evaluated to understand the effect of the Yttrium doping on the electronic properties of the pristine graphene oxide. Calculated molecular and thermodynamic parameters indicate that the electronic structure of GO is obviously affected by the presence of yttrium atom. It can be seen that the adsorption energies of H2O, CO, and C2H4 molecules adsorption increase from 69.5, 17.4 and 34.7 kJ/mol over the pristine GO to 133.1, 182.4 and 214.2 kJ/mol for the Yttrium doped GO. We believe that the obtained results will provide beneficial insights for experimental research about the potential application of metal-doped graphene oxides as nanoscale adsorbents for water, carbon monoxide, and ethylene molecules.
