Density functional theory study of the adsorption of MeOH and EtOH on the surface of Pt-decorated graphene

摘要

The adsorption energies and orientation of single alcohol molecule (methanol and ethanol) on the surface of Pt-decorated graphene (PtG) were determined from first-principles density functional (DFT) calculations. We found the same adsorption energies as well as connecting distances upon adsorption of MeOH and EtOH on PtG surface, in which at their relaxed structures, the 0 atom of alcohol is closed to the Pt of PtG surface. We found high adsorption energies, low connecting distances, and high orbital hybridizing upon adsorption of EtOH and MeOH molecules on PtG surface. There are significant shifts in the location of both the HOMO and LUMO, in addition to variation in the charge transfer when the MeOH and EtOH are adsorbed on PtG surface. (C) 2016 Elsevier B.V. All rights reserved.