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Issue 42, 2015
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Nanoalloy electrocatalysis: simulating cyclic voltammetry from configurational thermodynamics with adsorbates

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Abstract

We simulate the adsorption isotherms for alloyed nanoparticles (nanoalloys) with adsorbates to determine cyclic voltammetry (CV) during electrocatalysis. The effect of alloying on nanoparticle adsorption isotherms is provided by a hybrid-ensemble Monte Carlo simulation that uses the cluster expansion method extended to non-exchangeable coupled lattices for nanoalloys with adsorbates. Exemplified here for the hydrogen evolution reaction, a 2-dimensional CV is mapped for Pd–Pt nanoalloys as a function of both electrochemical potential and the global Pt composition, and shows a highly non-linear alloying effect on CV. Detailed features in CV arise from the interplay among the H-adsorption in multiple sites that is closely correlated with alloy configurations, which are in turn affected by the H-coverage. The origins of specific features in CV curves are assigned. The method provides a more complete means to design nanoalloys for electrocatalysis.

Graphical abstract: Nanoalloy electrocatalysis: simulating cyclic voltammetry from configurational thermodynamics with adsorbates

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Publication details

The article was received on 21 Jan 2015, accepted on 26 Feb 2015 and first published on 27 Feb 2015


Article type: Paper
DOI: 10.1039/C5CP00394F
Citation: Phys. Chem. Chem. Phys., 2015,17, 28103-28111
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    Nanoalloy electrocatalysis: simulating cyclic voltammetry from configurational thermodynamics with adsorbates

    L. Wang, T. L. Tan and D. D. Johnson, Phys. Chem. Chem. Phys., 2015, 17, 28103
    DOI: 10.1039/C5CP00394F

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