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
| Autor: | Orlando Crescenzi, Pasqualino Maddalena, Ana B. Muñoz-García, Eduardo Schiavo, Michele Pavone |
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| Přispěvatelé: | Schiavo, Eduardo, Muñoz-García, Ana B., Maddalena, Pasqualino, Crescenzi, Orlando, Pavone, Michele |
| Rok vydání: | 2019 |
| Předmět: |
Materials science
Nanostructure General Computer Science Graphene Doping General Physics and Astronomy 02 engineering and technology General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences law.invention Graphene-silver hybrid interfaces Oxygen adsorption Boron-doped graphene Nitrogen-doped graphene Dispersion-corrected DFT Computational Mathematics Adsorption Chemical engineering Mechanics of Materials law Molecule General Materials Science Density functional theory 0210 nano-technology Dispersion (chemistry) Hybrid material |
| Zdroj: | Computational Materials Science. 169:109141 |
| ISSN: | 0927-0256 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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