Adsorption of C2H2 and C2H4 on Pt-decorated graphene nanostructure: Ab-initio study
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Abstract
Abstract Adsorption properties of C 2 H 2 and C 2 H 4 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 C 2 H 2 and C 2 H 4 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 C 2 H 2 and C 2 H 4 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 C 2 H 2 and C 2 H 4 on PtG. Our studies support the efficacy of graphene including Pt atom toward adsorption of C 2 H 2 and C 2 H 4 which is applicable for different targets such as study on heterogeneous reactions.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Graphene research and applications · Advancements in Battery Materials · Boron and Carbon Nanomaterials Research
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