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@ARTICLE{Aarons:842571,
      author       = {Aarons, Jolyon and Jones, Lewys and Varambhia, Aakahs and
                      MacArthur, Katherine and Ozkaya, Dogan and Sarwar, Misbah
                      and Skylaris, Chris-Kriton and Nellist, Peter},
      title        = {{P}redicting the {O}xygen-{B}inding {P}roperties of
                      {P}latinum {N}anoparticle {E}nsembles by {C}ombining
                      {H}igh-{P}recision {E}lectron {M}icroscopy and {D}ensity
                      {F}unctional {T}heory},
      journal      = {Nano letters},
      volume       = {17},
      number       = {7},
      issn         = {1530-6984},
      address      = {Washington, DC},
      publisher    = {ACS Publ.},
      reportid     = {FZJ-2018-00790},
      pages        = {4003 - 4012},
      year         = {2017},
      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.},
      cin          = {ER-C-1 / PGI-5},
      ddc          = {540},
      cid          = {I:(DE-Juel1)ER-C-1-20170209 / I:(DE-Juel1)PGI-5-20110106},
      pnm          = {143 - Controlling Configuration-Based Phenomena (POF3-143)},
      pid          = {G:(DE-HGF)POF3-143},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:28644034},
      UT           = {WOS:000405643300002},
      doi          = {10.1021/acs.nanolett.6b04799},
      url          = {https://juser.fz-juelich.de/record/842571},
}