Tuning the chemical activity through PtAu nanoalloying: a first principles study

Junais Habeeb Mokkath, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

Abstract

The electronic structure and adsorption properties of 1.5 nm sized Pt, Au, and PtAu nanoclusters are studied by density functional theory. We explain the recent experimental finding that 20% Au content in PtAu nanoparticles is optimal to induce a dramatically different catalytic behavior. Our results show that the d-band center together with the density of states at the Fermi energy can be used as an indicator of the chemical activity of PtAu nanoclusters. The most favorable adsorption sites on the cluster surfaces as a function of the Pt/Au ratio are identified using atomic H as a probe.
Original languageEnglish (US)
Pages (from-to)9885
JournalJournal of Materials Chemistry A
Volume1
Issue number34
DOIs
StatePublished - Jun 21 2013

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