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Issue 34, 2013
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Tuning the chemical activity through PtAu nanoalloying: a first principles study

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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.

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

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Publication details

The article was received on 12 May 2013, accepted on 21 Jun 2013 and first published on 21 Jun 2013


Article type: Paper
DOI: 10.1039/C3TA11871A
J. Mater. Chem. A, 2013,1, 9885-9888

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

    J. H. Mokkath and U. Schwingenschlögl, J. Mater. Chem. A, 2013, 1, 9885
    DOI: 10.1039/C3TA11871A

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