Multilayer Structures of Graphene and Pt Nanoparticles: A Multiscale Computational Study
Multiscale simulation study results of multilayer structures consisting of graphene sheets with embedded Pt nanoparticles is reported. Density functional theory is used to understand the energetics of Pt–graphene interfaces and provide reference data for the parameterization of a Pt–graphene interaction potential. Molecular dynamics simulations then provide the conformation and energetics of graphene sheets with embedded Pt nanoparticles of varying density, form, and size. These results are interpreted using a continuum mechanical model of sheet deformation, and serve to parameterize a meso‐scale Monte Carlo model to investigate the question under which conditions the free volume around the Pt nanoparticles forms a percolating cluster, such that the structures can be used in catalytic applications. This article is concluded with a discussion of potential applications of such multilayer structures.
- Location
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Deutsche Nationalbibliothek Frankfurt am Main
- Extent
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Online-Ressource
- Language
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Englisch
- Bibliographic citation
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Multilayer Structures of Graphene and Pt Nanoparticles: A Multiscale Computational Study ; volume:22 ; number:9 ; year:2020 ; extent:11
Advanced engineering materials ; 22, Heft 9 (2020) (gesamt 11)
- Creator
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Nasiri, Samaneh
Greff, Christian
Wang, Kai
Yang, Mingjun
Li, Qianqian
Moretti, Paolo
Zaiser, Michael
- DOI
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10.1002/adem.202000207
- URN
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urn:nbn:de:101:1-2022061711415637113317
- Rights
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Open Access; Der Zugriff auf das Objekt ist unbeschränkt möglich.
- Last update
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15.08.2025, 7:26 AM CEST
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Associated
- Nasiri, Samaneh
- Greff, Christian
- Wang, Kai
- Yang, Mingjun
- Li, Qianqian
- Moretti, Paolo
- Zaiser, Michael
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