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

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    Tuning the chemical activity through PtAu nanoalloying a first principles study.pdf
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    Type
    Article
    Authors
    Mokkath, Junais Habeeb
    Schwingenschlögl, Udo cc
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2013-06-21
    Online Publication Date
    2013-06-21
    Print Publication Date
    2013
    Permanent link to this record
    http://hdl.handle.net/10754/315768
    
    Metadata
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    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.
    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 A
    DOI
    10.1039/c3ta11871a
    Additional Links
    http://xlink.rsc.org/?DOI=c3ta11871a
    ae974a485f413a2113503eed53cd6c53
    10.1039/c3ta11871a
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; Computational Physics and Materials Science (CPMS)

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