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Ab Initio Cyclic Voltammetry on Cu(111), Cu(100) and Cu(110) in Acidic, Neutral and Alkaline Solutions
Stockholm University, Faculty of Science, Department of Physics.
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Number of Authors: 92019 (English)In: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641, Vol. 20Article in journal (Refereed) Published
Abstract [en]

Electrochemical reactions depend on the electrochemical interface between the electrode surfaces and the electrolytes. To control and advance electrochemical reactions there is a need to develop realistic simulation models of the electrochemical interface to understand the interface from an atomistic point-of-view. Here we present a method for obtaining thermodynamic realistic interface structures, a procedure we use to derive specific coverages and to obtain ab initio simulated cyclic voltammograms. As a case study, the method and procedure is applied in a matrix study of three Cu facets in three different electrolytes. The results have been validated by direct comparison to experimental cyclic voltammograms. The alkaline (NaOH) cyclic voltammograms are described by H* and OH*, while in neutral medium (KHCO3) the CO3* species are dominating and in acidic (KCl) the Cl* species prevail. An almost one-to-one mapping is observed from simulation to experiments giving an atomistic understanding of the interface structure of the Cu facets. Atomistic understanding of the interface at relevant eletrolyte conditions will further allow realistic modelling of electrochemical reactions of importance for future eletrocatalytic studies.

Place, publisher, year, edition, pages
2019. Vol. 20
Keywords [en]
Cyclic Voltammetry, Electrochemistry, Electrochemical interface models, Ab Initio Molecular Dynamics, Cu single crystals
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:su:diva-175074DOI: 10.1002/cphc.201900509ISI: 000486819500001PubMedID: 31430013OAI: oai:DiVA.org:su-175074DiVA, id: diva2:1365123
Available from: 2019-10-23 Created: 2019-10-23 Last updated: 2019-10-23Bibliographically approved

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