Tuning the chemical activity through PtAu nanoalloying: a first principles study
KAUST DepartmentPhysical Sciences and Engineering (PSE) Division
Computational Physics and Materials Science (CPMS)
Permanent link to this recordhttp://hdl.handle.net/10754/315768
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AbstractThe 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.
CitationMokkath JH, Schwingenschlögl U (2013) Tuning the chemical activity through PtAu nanoalloying: a first principles study. J Mater Chem A 1: 9885. doi:10.1039/c3ta11871a.
PublisherRoyal Society of Chemistry (RSC)
JournalJournal of Materials Chemistry A