DFT studies of oxygen dissociation on the 116-atom platinum truncated octahedron particle

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

Research output: Contribution to journalArticlepeer-review

19 Citations (Scopus)

Abstract

Density functional theory calculations are performed to investigate oxygen dissociation on 116-atom truncated octahedron platinum particles. This work builds on results presented previously [Jennings et al., Nanoscale, 2014, 6, 1153], where it was shown that shell flexibility played an important role in facilitating fast oxygen dissociation. In this study, through investigation of the larger particle size, it is shown that oxygen dissociation on the (111) facet of pure platinum species is still aided by shell flexibility at larger sizes. Only the hollow sites close to the edges of the (111) facet mediate oxygen dissociation; oxygen is bound too weakly at other hollow sites for dissociation to occur. Further studies are performed on the (100) facet, which is larger for the Pt116 particle than for either the Pt38 or Pt79 ones. Much higher dissociation barriers are found on the (100) facet compared to the (111) facet, where the bridge sites are favourable for oxygen dissociation.

Original languageEnglish
Pages (from-to)26539-45
Number of pages7
JournalPhysical Chemistry Chemical Physics
Volume16
Issue number48
DOIs
Publication statusPublished - 28 Dec 2014

Fingerprint

Dive into the research topics of 'DFT studies of oxygen dissociation on the 116-atom platinum truncated octahedron particle'. Together they form a unique fingerprint.

Cite this