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

Nasiri S, Greff C, Wang K, Yang M, Li Q, Moretti P, Zaiser M (2020)

Publication Type: Journal article

Publication year: 2020

Journal

DOI: 10.1002/adem.202000207

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.

Authors with CRIS profile

Involved external institutions

Southwest Petroleum University China (CN) Imperial College London / The Imperial College of Science, Technology and Medicine United Kingdom (GB)

How to cite

APA:

Nasiri, S., Greff, C., Wang, K., Yang, M., Li, Q., Moretti, P., & Zaiser, M. (2020). Multilayer Structures of Graphene and Pt Nanoparticles: A Multiscale Computational Study. Advanced Engineering Materials. https://doi.org/10.1002/adem.202000207

MLA:

Nasiri, Samaneh, et al. "Multilayer Structures of Graphene and Pt Nanoparticles: A Multiscale Computational Study." Advanced Engineering Materials (2020).

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