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Nanoalloy electrocatalysis: simulating cyclic voltammetry from configurational thermodynamics with adsorbates

TitleNanoalloy electrocatalysis: simulating cyclic voltammetry from configurational thermodynamics with adsorbates
Publication TypeJournal Article
Year of Publication2015
AuthorsWang, LL, Tan, TL, Johnson, DD
JournalPhysical Chemistry Chemical Physics
Volume17
Pagination28103-28111
Date Published11/14
Type of ArticleArticle
ISBN Number1463-9076
Accession NumberWOS:000363686800019
Keywords1st-principles calculation, basis-set, Carbon, catalysts, effective cluster interactions, metal-alloys, nanoparticles, phase-diagram, total-energy calculations, variation formalism, wave
Abstract

-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.

DOI10.1039/c5cp00394f
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Mapping and Manipulating

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