Journal
RSC ADVANCES
Volume 3, Issue 35, Pages 15350-15353Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3ra42288g
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Motivated by recent experimental demonstrations of novel PtAu nanoparticles with highly enhanced catalytic properties, we present a systematic theoretical study that explores principal catalytic indicators as a function of the particle size and composition. We find that Pt electronic states in the vicinity of the Fermi level combined with a modified electron distribution in the nanoparticle due to Pt-to-Au charge transfer are the origin of the outstanding catalytic properties. From our model we deduce the catalytically favorable surface patterns that induce ensemble and ligand effects.
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