Computational Design of Alloy-Core@Shell Metal Nanoparticle
Catalysts
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Abstract
The alloy-core@shell nanoparticle
structure combines the advantages
of a robust noble-metal shell and a tunable alloy-core composition.
In this study we demonstrate a set of linear correlations between
the binding of adsorbates to the shell and the alloy-core composition,
which are general across a range of nanoparticle compositions, size,
and adsorbate molecules. This systematic tunability allows for a simple
approach to the design of such catalysts. Calculations of candidate
structures for the hydrogen evolution reaction predict a high activity
for the PtRu@Pd structure, in good agreement with what has been reported
previously. Calculations of alloy-core@Pt 140-atom nanoparticles reveal
new candidate structures for CO oxidation at high temperature, including
Au<sub>0.65</sub>Pd<sub>0.35</sub>@Pt and Au<sub>0.73</sub>Pt<sub>0.27</sub>@Pt, which are predicted to have reaction rates 200 times
higher than that of Pt(111)
