A2 Review article, Literature review, Systematic review
Grand canonical ensemble approach to electrochemical thermodynamics, kinetics, and model Hamiltonians (2021)

Melander, M. M. (2021). Grand canonical ensemble approach to electrochemical thermodynamics, kinetics, and model Hamiltonians. Current Opinion in Electrochemistry, 29, Article 100749. https://doi.org/10.1016/j.coelec.2021.100749

JYU authors or editors

Melander, Marko

Publication details

All authors or editors: Melander, Marko M.

Journal or series: Current Opinion in Electrochemistry

ISSN: 2451-9103

eISSN: 2451-9111

Publication year: 2021

Volume: 29

Article number: 100749

Publisher: Elsevier

Publication country: United Kingdom

Publication language: English

DOI: https://doi.org/10.1016/j.coelec.2021.100749

Publication open access: Openly available

Publication channel open access: Partially open access channel

Publication is parallel published (JYX): https://jyx.jyu.fi/handle/123456789/77399

Additional information: This review comes from a themed issue on Fundamental and Theoretical Electrochemistry; Edited by Stephen Fletcher.

Abstract

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.

Keywords: electrochemistry; electrocatalysis; electrolytes; density functional theory

Free keywords: electrocatalysis; density functional theory; rate theory; electron transfer; proton-coupled electron transfer

Fields of science: