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The Influence of Particle Shape and Size on the Activity of Platinum Nanoparticles for Oxygen Reduction Reaction: A Density Functional Theory Study

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Abstract

We present first principle investigation of the influence of platinum nanoparticle shape and size on the oxygen reduction reaction activity. We compare the activities of nanoparticles with specific shapes (tetrahedron, octahedron, cube and truncated octahedron) with that of equilibrium particle shape at 0.9 V. Furthermore, the influence of support is assessed by looking at the particles with and without support interactions. The equilibrium shape is determined by calculating the changes in surface energies with potential for low-index platinum facets; (111), (100) and (110). This has been done by explicitly taking the coverage of oxygenated species into account. A kinetic model derived from counting the number of sites shows that the theoretical activity obtained for equilibrium particle fits well with experimental data. Particles with ~3 nm diameter are found to possess the highest activity.

Graphical Abstract

The influence of particle size and shape on the activity of platinum nanoparticles for oxygen reduction reaction has been assessed by means of modelling using the surface free energies of low-indexed platinum facets at 0.9 V. The input data for modelling are obtained from density functional theory calculations.

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Acknowledgments

We greatly acknowledge support from Toyota Motor Europe.

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Authors and Affiliations

  1. Computational Materials Design ApS Fysikvej, Technical University of Denmark, Building 307, 2800, Lyngby, Denmark

    Vladimir Tripković, Thomas Bligaard & Jan Rossmeisl

  2. Toyota Motor Europe, Hoge Wei 33, 1930, Zaventem, Belgium

    Isotta Cerri

  3. SLAC National Accelerator Laboratory, Center for Interface Science and Catalysis, SUNCAT, 2575 Sand Hill Road, Menlo Park, CA, 94025, USA

    Thomas Bligaard

  4. Department of Physics, Center for Atomic-scale Materials Design (CAMD), Technical University of Denmark, Building 307, 2800, Lyngby, Denmark

    Jan Rossmeisl

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  1. Vladimir Tripković
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  2. Isotta Cerri
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  4. Jan Rossmeisl
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Correspondence to Isotta Cerri.

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Tripković, V., Cerri, I., Bligaard, T. et al. The Influence of Particle Shape and Size on the Activity of Platinum Nanoparticles for Oxygen Reduction Reaction: A Density Functional Theory Study. Catal Lett 144, 380–388 (2014). https://doi.org/10.1007/s10562-013-1188-y

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  • DOI: https://doi.org/10.1007/s10562-013-1188-y

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