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

Vladimir Tripkovic, Isotta Cerri, Thomas Bligaard, Jan Rossmeisl

Research output: Contribution to journalJournal articleResearchpeer-review

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 similar to 3 nm diameter are found to possess the highest activity.
Original languageEnglish
JournalCatalysis Letters
Volume144
Issue number3
Pages (from-to)380-388
ISSN1011-372X
DOIs
Publication statusPublished - 2014

Keywords

  • CHEMISTRY,
  • HIGH-SURFACE-AREA
  • CRYSTALLITE SIZE
  • ALLOY NANOPARTICLES
  • CATALYTIC-ACTIVITY
  • TRANSITION-METALS
  • 1ST PRINCIPLES
  • ACIDIC MEDIA
  • ELECTROCATALYSIS
  • KINETICS
  • DESIGN
  • Oxygen reduction reaction
  • Platinum nanoparticle
  • Particle size effect
  • Morphology
  • Density functional theory
  • PARTICLE size determination
  • HASH(0x5100e70)

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