Exotic high activity surface patterns in PtAu nanoclusters

Junais Habeeb Mokkath, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

Abstract

The structure and chemical ordering of PtAu nanoclusters of 79, 135, and 201 atoms are studied via a combination of a basin hopping atom-exchange technique (to locate the lowest energy homotops at fixed composition), a symmetry orbit technique (to find the high symmetry isomers), and density functional theory local reoptimization (for determining the most stable homotop). The interatomic interactions between Pt and Au are derived from the empirical Gupta potential. The lowest energy structures show a marked tendency toward PtcoreAushell chemical ordering by enrichment of the more cohesive Pt in the core region and of Au in the shell region. We observe a preferential segregation of Pt atoms to (111) facets and Au atoms to (100) facets of the truncated octahedron cluster motif. Exotic surface patterns are obtained particularly for Pt-rich compositions, where Pt atoms are being surrounded by Au atoms. These surface arrangements boost the catalytic activity by creating a large number of active sites. © 2013 American Chemical Society.
Original languageEnglish (US)
Pages (from-to)9275-9280
Number of pages6
JournalJournal of Physical Chemistry C
Volume117
Issue number18
DOIs
StatePublished - Apr 30 2013

ASJC Scopus subject areas

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

Fingerprint Dive into the research topics of 'Exotic high activity surface patterns in PtAu nanoclusters'. Together they form a unique fingerprint.

Cite this