Tuning the chemical activity through PtAu nanoalloying: a first principles study
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ArticleKAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2013-06-21Online Publication Date
2013-06-21Print Publication Date
2013Permanent link to this record
http://hdl.handle.net/10754/315768
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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.Citation
Mokkath 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.Publisher
Royal Society of Chemistry (RSC)Journal
Journal of Materials Chemistry AAdditional Links
http://xlink.rsc.org/?DOI=c3ta11871aae974a485f413a2113503eed53cd6c53
10.1039/c3ta11871a