Year: 2020
Type: article
Abstract: 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.
Source: Advanced Engineering Materials
Authors: Samaneh Nasiri, Christian Greff, Kai Wang, Mingjun Yang, Qianqian Li, Paolo Moretti, Michael Zaiser
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $3,800
Awards: G3993958053, G8580657720
OpenAlex ID: W3017634535