A2 Review article, Literature review, Systematic review
Electrocatalytic rate constants from DFT simulations and theoretical models : Learning from each other (2022)

Domínguez-Flores, F., & Melander, M. M. (2022). Electrocatalytic rate constants from DFT simulations and theoretical models : Learning from each other. Current Opinion in Electrochemistry, 36, Article 101110. https://doi.org/10.1016/j.coelec.2022.101110

JYU authors or editors

Domínguez-Flores, Fabiola
Melander, Marko

Publication details

All authors or editors: Domínguez-Flores, Fabiola; Melander, Marko M.

Journal or series: Current Opinion in Electrochemistry

ISSN: 2451-9103

eISSN: 2451-9111

Publication year: 2022

Volume: 36

Article number: 101110

Publisher: Elsevier

Publication country: United Kingdom

Publication language: English

DOI: https://doi.org/10.1016/j.coelec.2022.101110

Publication open access: Openly available

Publication channel open access: Partially open access channel

Publication is parallel published (JYX): https://jyx.jyu.fi/handle/123456789/82924

Abstract

Electrochemical interfaces present an extraordinarily complex reaction environment and several, often counter-acting, interactions contribute to rate constants of electrocatalytic reactions. We compile a short review on how electrode potential, solvent, electrolyte, and pH effects on electrocatalytic rates can be understood and modelled using computational and theoretical methods. We address the connections between computational models based on DFT and (semi)analytical model Hamiltonians to extract physical or chemical insights, identify some omissions in present DFT simulation approaches and analytic models, and discuss what and how simulations and models could learn from each other.

Keywords: electrocatalysis; thermodynamics; electrochemistry; solvents; electrodes; computational chemistry

Free keywords: solvent; electrolyte; pH; electrode potential; rate constant

Fields of science: