Grand canonical ensemble approach to electrochemical thermodynamics, kinetics, and model Hamiltonians

The unique feature of electrochemistry is the ability to control reaction thermodynamics and kinetics by the application of electrode potential. Recently, theoretical methods and computational approaches within the grand canonical ensemble (GCE) have enabled to explicitly include and control the ele...

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Bibliographic Details
Published in:Current opinion in electrochemistry 2021-10, Vol.29, p.100749, Article 100749
Main Author: Melander, Marko M.
Format: Article
Language:English
Subjects:
Density functional theory
Electrocatalysis
Electron transfer
Proton-coupled electron transfer
Rate theory
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Summary:The unique feature of electrochemistry is the ability to control reaction thermodynamics and kinetics by the application of electrode potential. Recently, theoretical methods and computational approaches within the grand canonical ensemble (GCE) have enabled to explicitly include and control the electrode potential in first principles calculations. In this review, recent advances and future promises of GCE density functional theory and rate theory are discussed. Particular focus is devoted to considering how the GCE methods either by themselves or combined with model Hamiltonians can be used to address intricate phenomena such as solvent/electrolyte effects and nuclear quantum effects to provide a detailed understanding of electrochemical reactions and interfaces.
ISSN:2451-9103
2451-9111
DOI:10.1016/j.coelec.2021.100749