Grand-canonical approaches to understand structures and processes at electrochemical interfaces from an atomistic perspective

Electrochemical interfaces between an electrode and an electrolyte are often covered by ions from the solution. These adsorbed ions can strongly modify the properties of the interfaces. Furthermore, in electrocatalysis, the reacting species typically have to get into contact with the surface of the...

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Bibliographic Details
Published in:Current opinion in electrochemistry 2021-06, Vol.27, p.100684, Article 100684
Main Author: Groß, Axel
Format: Article
Language:English
Subjects:
Computational hydrogen electrode
Electrochemical electrode/electrolyte interfaces
Free energies of adsorption
Grand-canonical schemes
Pourbaix diagrams
Surface phase diagrams
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Summary:Electrochemical interfaces between an electrode and an electrolyte are often covered by ions from the solution. These adsorbed ions can strongly modify the properties of the interfaces. Furthermore, in electrocatalysis, the reacting species typically have to get into contact with the surface of the electrocatalyst, where the reaction then proceeds. Hence the understanding of the interaction of solvated species with electrode surfaces and the determination of the resulting adsorbate structures as a function of electrochemical control parameters such as electrode potential and electrolyte concentrations are crucial in electrochemistry. Here, grand-canonical theoretical approaches to derive adsorbate structures at electrochemical interfaces from an atomistic perspective will be reviewed. Special emphasis will be put on the distinction between the validity of the approach and the approximations that are typically made when using this approach.
ISSN:2451-9103
2451-9111
DOI:10.1016/j.coelec.2020.100684