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arXiv · 2004.12107

Multilayer Structures of Graphene and Pt Nanoparticles -- a Multiscale Computational Study

Samaneh Nasiri·Christian Greff·Kai Wang·Mingjun Yang·Qianqian Li·Paolo Moretti·Michael Zaiser
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Abstract

We report results of a multiscale simulation study of multilayer structures consisting of graphene sheets with embedded Pt nanoparticles. 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. We conclude with a discussion of potential applications of such multilayer structures.

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Samaneh Nasiri, Christian Greff, Kai Wang, Mingjun Yang, Qianqian Li, Paolo Moretti, Michael Zaiser. 2020-04-25. Multilayer Structures of Graphene and Pt Nanoparticles -- a Multiscale Computational Study. https://doi.org/10.1002/adem.202000207

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