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Article Dans Une Revue Abstracts of Papers of the American Chemical Society Année : 2013

Towards first-principles electrochemistry

Résumé

We discuss some of our recent methodological developments aimed at performing first-principles simulations in realistic electrochemical environments, starting from a proper description of the solvation medium, an electrolyte, and an applied electrochemical potential in a multi-scale electrostatic framework, and discuss an application to the equilibrium shape of platinum nanoparticles under hydrogen under-potential deposition.
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Dates et versions

hal-00964519 , version 1 (24-03-2014)

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  • HAL Id : hal-00964519 , version 1

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Nicola Marzari, Oliviero Andreussi, Ismaila Dabo, Celine Dupont, N. Bonnet. Towards first-principles electrochemistry. Abstracts of Papers of the American Chemical Society, 2013, 245, pp.272-ENFL. ⟨hal-00964519⟩
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