Journal Article

FZJ-2018-00790

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Predicting the Oxygen-Binding Properties of Platinum Nanoparticle Ensembles by Combining High-Precision Electron Microscopy and Density Functional Theory

Aarons, J. ; Jones, L. (Corresponding author) ; Varambhia, A. ; MacArthur, K.FZJ* ; Ozkaya, D. ; Sarwar, M. ; Skylaris, C.-K. ; Nellist, P.

2017
ACS Publ. Washington, DC

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Please use a persistent id in citations: doi:10.1021/acs.nanolett.6b04799

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.

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Contributing Institute(s):

1. Physik Nanoskaliger Systeme (ER-C-1)
2. Mikrostrukturforschung (PGI-5)

Research Program(s):

1. 143 - Controlling Configuration-Based Phenomena (POF3-143) (POF3-143)

Appears in the scientific report 2017

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Database coverage:
; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; IF >= 10 ; JCR ; NCBI Molecular Biology Database ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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