TY  - JOUR
AU  - Aarons, Jolyon
AU  - Jones, Lewys
AU  - Varambhia, Aakahs
AU  - MacArthur, Katherine
AU  - Ozkaya, Dogan
AU  - Sarwar, Misbah
AU  - Skylaris, Chris-Kriton
AU  - Nellist, Peter
TI  - Predicting the Oxygen-Binding Properties of Platinum Nanoparticle Ensembles by Combining High-Precision Electron Microscopy and Density Functional Theory
JO  - Nano letters
VL  - 17 
IS  - 7
SN  - 1530-6984
CY  - Washington, DC
PB  - ACS Publ.
M1  - FZJ-2018-00790
SP  - 4003 - 4012
PY  - 2017
AB  - 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.
LB  - PUB:(DE-HGF)16
C6  - pmid:28644034
UR  - <Go to ISI:>//WOS:000405643300002
DO  - DOI:10.1021/acs.nanolett.6b04799
UR  - https://juser.fz-juelich.de/record/842571
ER  -