Multilayer Structures of Graphene and Pt Nanoparticles: A Multiscale Computational Study

S Nasiri and C Greff and K Wang and MJ Yang and QQ Li and P Moretti and M Zaiser, ADVANCED ENGINEERING MATERIALS, 22, 2000207 (2020).

DOI: 10.1002/adem.202000207

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.

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