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.
Cite
@article{arxiv.2004.12107,
title = {Multilayer Structures of Graphene and Pt Nanoparticles -- a Multiscale Computational Study},
author = {Samaneh Nasiri and Christian Greff and Kai Wang and Mingjun Yang and Qianqian Li and Paolo Moretti and Michael Zaiser},
journal= {arXiv preprint arXiv:2004.12107},
year = {2020}
}
Comments
21 pages, 10 figures, 2 tables, one supplementary information file