Abstract
Adsorption properties of C2H2 and C2H4 gas molecules on Pt-decorated graphene (PtG) have been examined using first-principles density functional theory (DFT) calculations. A particular interesting aspect of PtG is that the Pt atom influences the electronic structure of graphene through coulombic charge-transferring. Upon adsorption of C2H2 and C2H4 on PtG, the C–C axis remains essentially parallel to the surface. We found high values of adsorption energy, low connecting distance, and high orbital hybridizing upon adsorption of C2H2 and C2H4 gas molecules on PtG. There are significant shift in both the HOMO and LUMO locations. Moreover there are significant changes in charge transfer upon adsorption of C2H2 and C2H4 on PtG. Our studies support the efficacy of graphene including Pt atom toward adsorption of C2H2 and C2H4 which is applicable for different targets such as study on heterogeneous reactions.
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