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

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.

arXiv comment21 pages, 10 figures, 2 tables, one supplementary information file

References in corpus (8)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• The electronic properties of graphene
• Thermal Properties of Graphene, Carbon Nanotubes and Nanostructured Carbon Materials
• Thermal properties of graphene: Fundamentals and applications
• First-principles study of the interaction and charge transfer between graphene and metals
• The nature and strength of inter-layer binding in graphite
• Rejection-free Geometric Cluster Algorithm for Complex Fluids
• Nickel coated carbon nanotubes in aluminum matrix composites: A multiscale simulation study