Nanoalloy electrocatalysis: Simulating cyclic voltammetry from configurational thermodynamics with adsorbates
- Iowa State Univ., Ames, IA (United States)
- Institute of High Performance Computing, Singapore (Singapore)
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. As a result, the method provides a more complete means to design nanoalloys for electrocatalysis.
- Research Organization:
- Ames Lab., Ames, IA (United States)
- Sponsoring Organization:
- USDOE
- Grant/Contract Number:
- AC02-07CH11358; DMR012448; DMR0325939
- OSTI ID:
- 1227219
- Report Number(s):
- IS-J-8576; PPCPFQ
- Journal Information:
- Physical Chemistry Chemical Physics. PCCP (Print), Vol. 17, Issue 42; ISSN 1463-9076
- Publisher:
- Royal Society of ChemistryCopyright Statement
- Country of Publication:
- United States
- Language:
- English
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