Issue 42, 2015

Nanoalloy electrocatalysis: simulating cyclic voltammetry from configurational thermodynamics with adsorbates

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

Article information

Article type
Paper
Submitted
21 jan. 2015
Accepted
26 feb. 2015
First published
27 feb. 2015

Phys. Chem. Chem. Phys., 2015,17, 28103-28111

Author version available

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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