O2 dissociation on M@Pt core-shell particles for 3d, 4d, and 5d transition metals

Paul C. Jennings, Hristiyan A. Aleksandrov, Konstantin M. Neyman*, Roy L. Johnston

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

33 Citations (Scopus)
169 Downloads (Pure)


Density functional theory calculations are performed to investigate oxygen dissociation on 38-atom truncated octahedron platinum-based particles. This study progresses our previous work (Jennings et al. Nanoscale, 2014, 6, 1153), where it was shown that flexibility of the outer Pt shell played a crucial role in facilitating fast oxygen dissociation. In this study, the effect of forming M@Pt (M core, Pt shell) particles for a range of metal cores (M = 3d, 4d, and 5d transition metals) is considered, with respect to O<inf>2</inf> dissociation on the Pt(111) facets. We show that forming M@Pt particles with late transition metal cores results in favorable shell flexibility for very low O<inf>2</inf> dissociation barriers. Conversely, alloying with early transition metals results in a more rigid Pt shell because of dominant M-Pt interactions, which prevent lowering of the dissociation barriers.

Original languageEnglish
Pages (from-to)11031-11041
Number of pages11
JournalJournal of Physical Chemistry C
Issue number20
Early online date7 Jan 2015
Publication statusPublished - 21 May 2015

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials
  • Surfaces, Coatings and Films
  • Energy(all)


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