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@article{Nasiri:2020:10.1002/adem.202000207,
author = {Nasiri, S and Greff, C and Wang, K and Yang, M and Li, Q and Moretti, P and Zaiser, M},
doi = {10.1002/adem.202000207},
journal = {Advanced Engineering Materials},
pages = {1--11},
title = {Multilayer structures of graphene and Pt nanoparticles: a multiscale computational study},
url = {http://dx.doi.org/10.1002/adem.202000207},
volume = {22},
year = {2020}
}

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TY  - JOUR
AB  - 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 mesoscale 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.
AU  - Nasiri,S
AU  - Greff,C
AU  - Wang,K
AU  - Yang,M
AU  - Li,Q
AU  - Moretti,P
AU  - Zaiser,M
DO  - 10.1002/adem.202000207
EP  - 11
PY  - 2020///
SN  - 1438-1656
SP  - 1
TI  - Multilayer structures of graphene and Pt nanoparticles: a multiscale computational study
T2  - Advanced Engineering Materials
UR  - http://dx.doi.org/10.1002/adem.202000207
UR  - http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000531713400001&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
UR  - https://onlinelibrary.wiley.com/doi/10.1002/adem.202000207
UR  - http://hdl.handle.net/10044/1/83946
VL  - 22
ER  -

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