Graphene nanostructures are among the most interesting materials investigated in recent years for several different applications. Their activity towards Oxygen Reduction Reaction (ORR) has attracted a lot of attention for application in fuel cells and lithium-air batteries. In this, and many other applications, a graphene-metal interface is involved. In this work, we investigated the interaction between graphene and Ag(1 1 1), the effect of boron and nitrogen doping on graphene, and the combination of both factors. We applied a dispersion-corrected DFT method derived from a recent reparameterization of DFT-D2, purposely tuned for silver-molecule interfaces. With this approach, we analyse the adsorption of an oxygen molecule (the first key step of ORR) on the pristine/doped and metal-supported graphene systems. Our results highlight the role of specific dopant-substrate interactions that are key to enhance the adsorption of molecular oxygen.

Doped graphene and Ag(1 1 1) hybrid material as fuel cell electrode: New insights on interfacial features and oxygen adsorption from dispersion-corrected density functional theory / Schiavo, Eduardo; Muñoz-García, Ana B.; Maddalena, Pasqualino; Crescenzi, Orlando; Pavone, Michele. - In: COMPUTATIONAL MATERIALS SCIENCE. - ISSN 0927-0256. - 169:(2019), p. 109141. [10.1016/j.commatsci.2019.109141]

Doped graphene and Ag(1 1 1) hybrid material as fuel cell electrode: New insights on interfacial features and oxygen adsorption from dispersion-corrected density functional theory

Schiavo, Eduardo;Muñoz-García, Ana B.;Maddalena, Pasqualino;Crescenzi, Orlando;Pavone, Michele
2019

Abstract

Graphene nanostructures are among the most interesting materials investigated in recent years for several different applications. Their activity towards Oxygen Reduction Reaction (ORR) has attracted a lot of attention for application in fuel cells and lithium-air batteries. In this, and many other applications, a graphene-metal interface is involved. In this work, we investigated the interaction between graphene and Ag(1 1 1), the effect of boron and nitrogen doping on graphene, and the combination of both factors. We applied a dispersion-corrected DFT method derived from a recent reparameterization of DFT-D2, purposely tuned for silver-molecule interfaces. With this approach, we analyse the adsorption of an oxygen molecule (the first key step of ORR) on the pristine/doped and metal-supported graphene systems. Our results highlight the role of specific dopant-substrate interactions that are key to enhance the adsorption of molecular oxygen.
2019
Doped graphene and Ag(1 1 1) hybrid material as fuel cell electrode: New insights on interfacial features and oxygen adsorption from dispersion-corrected density functional theory / Schiavo, Eduardo; Muñoz-García, Ana B.; Maddalena, Pasqualino; Crescenzi, Orlando; Pavone, Michele. - In: COMPUTATIONAL MATERIALS SCIENCE. - ISSN 0927-0256. - 169:(2019), p. 109141. [10.1016/j.commatsci.2019.109141]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11588/760110
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