The University of Southampton
University of Southampton Institutional Repository

Predicting the oxygen-binding properties of platinum nanoparticle ensembles by combining high-precision electron microscopy and density functional theory

Predicting the oxygen-binding properties of platinum nanoparticle ensembles by combining high-precision electron microscopy and density functional theory
Predicting the oxygen-binding properties of platinum nanoparticle ensembles by combining high-precision electron microscopy and density functional theory
Many studies of heterogeneous catalysis, both experimental and computational, make use of idealized structures such as extended surfaces or regular polyhedral nanoparticles. This simplification neglects the morphological
diversity in real commercial oxygen reduction reaction (ORR) catalysts used in
fuel-cell cathodes. Here we introduce an approach that combines 3D
nanoparticle structures obtained from high-throughput high-precision electron
microscopy with density functional theory. Discrepancies between experimental
observations and cuboctahedral/truncated-octahedral particles are revealed and
discussed using a range of widely used descriptors, such as electron-density, d-band centers, and generalized coordination numbers. We use this new approach to determine the optimum particle size for which both detrimental surface roughness and particle shape effects are minimized.
Heterogeneous catalysis, fuel cells, ADF STEM, Density functional theory
1530-6984
Aarons, Jolyon
93e68133-73b0-43e0-8c91-464920f4a503
Jones, Lewys
9befb123-3e38-4c64-a92b-adc935b50737
Varambhia, Aakash
78a03233-af29-4426-a25e-188e51099fe9
MacArthur, Katherine E.
5b0027e8-6145-4e64-b3d2-7c16fe4450cc
Ozkaya, Dogan
d6b30e54-3986-41af-a129-d20c42ff94d7
Sarwar, Misbah
ae93ef8f-8a84-4a46-95ac-cd9352c44e56
Skylaris, Chris-Kriton
8f593d13-3ace-4558-ba08-04e48211af61
Nellist, Peter D.
f237015c-a26a-473c-960e-de99f2ef5a2d
Aarons, Jolyon
93e68133-73b0-43e0-8c91-464920f4a503
Jones, Lewys
9befb123-3e38-4c64-a92b-adc935b50737
Varambhia, Aakash
78a03233-af29-4426-a25e-188e51099fe9
MacArthur, Katherine E.
5b0027e8-6145-4e64-b3d2-7c16fe4450cc
Ozkaya, Dogan
d6b30e54-3986-41af-a129-d20c42ff94d7
Sarwar, Misbah
ae93ef8f-8a84-4a46-95ac-cd9352c44e56
Skylaris, Chris-Kriton
8f593d13-3ace-4558-ba08-04e48211af61
Nellist, Peter D.
f237015c-a26a-473c-960e-de99f2ef5a2d

Aarons, Jolyon, Jones, Lewys, Varambhia, Aakash, MacArthur, Katherine E., Ozkaya, Dogan, Sarwar, Misbah, Skylaris, Chris-Kriton and Nellist, Peter D. (2017) Predicting the oxygen-binding properties of platinum nanoparticle ensembles by combining high-precision electron microscopy and density functional theory Nano Letters

Record type: Article

Abstract

Many studies of heterogeneous catalysis, both experimental and computational, make use of idealized structures such as extended surfaces or regular polyhedral nanoparticles. This simplification neglects the morphological
diversity in real commercial oxygen reduction reaction (ORR) catalysts used in
fuel-cell cathodes. Here we introduce an approach that combines 3D
nanoparticle structures obtained from high-throughput high-precision electron
microscopy with density functional theory. Discrepancies between experimental
observations and cuboctahedral/truncated-octahedral particles are revealed and
discussed using a range of widely used descriptors, such as electron-density, d-band centers, and generalized coordination numbers. We use this new approach to determine the optimum particle size for which both detrimental surface roughness and particle shape effects are minimized.

Text Revised Submitted Version 4 - Accepted Manuscript
Restricted to Repository staff only until 23 June 2018.

More information

Accepted/In Press date: 20 June 2017
e-pub ahead of print date: 23 June 2017
Keywords: Heterogeneous catalysis, fuel cells, ADF STEM, Density functional theory
Organisations: Chemistry, Computational Systems Chemistry

Identifiers

Local EPrints ID: 411963
URI: http://eprints.soton.ac.uk/id/eprint/411963
ISSN: 1530-6984
PURE UUID: e73a6251-dfa5-4e67-a950-cf7430f0a30f

Catalogue record

Date deposited: 03 Jul 2017 16:31
Last modified: 15 Oct 2017 07:58

Export record

Contributors

Author: Jolyon Aarons
Author: Lewys Jones
Author: Aakash Varambhia
Author: Katherine E. MacArthur
Author: Dogan Ozkaya
Author: Misbah Sarwar
Author: Peter D. Nellist

University divisions

Download statistics

Downloads from ePrints over the past year. Other digital versions may also be available to download e.g. from the publisher's website.

View more statistics

Atom RSS 1.0 RSS 2.0

Contact ePrints Soton: eprints@soton.ac.uk

ePrints Soton supports OAI 2.0 with a base URL of http://eprints.soton.ac.uk/cgi/oai2

This repository has been built using EPrints software, developed at the University of Southampton, but available to everyone to use.

We use cookies to ensure that we give you the best experience on our website. If you continue without changing your settings, we will assume that you are happy to receive cookies on the University of Southampton website.

×