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Chemical Science

Understanding electrochemical interfaces through comparing experimental and computational charge density–potential curves

Nandita Mohandas,†ab   Sumit Bawari,†a   Jani J. T. Shibuya,b   Soumya Ghosh,a   Jagannath Mondal, ORCID logo a   Tharangattu N. Narayanan ORCID logo a  and  Angel Cuesta ORCID logo *bc  

* Corresponding authors

a Tata Institute of Fundamental Research-Hyderabad, Hyderabad 500046, India

b Advanced Centre for Energy and Sustainability (ACES), School of Natural and Computing Sciences, University of Aberdeen, AB24 3UE Aberdeen, Scotland, UK
E-mail: angel.cuestaciscar@abdn.ac.uk

c Centre for Energy Transition, University of Aberdeen, Aberdeen, Scotland, UK

Abstract

Electrode–electrolyte interfaces play a decisive role in electrochemical charge accumulation and transfer processes. Theoretical modelling of these interfaces is critical to decipher the microscopic details of such phenomena. Different force field-based molecular dynamics protocols are compared here in a view to connect calculated and experimental charge density–potential relationships. Platinum–aqueous electrolyte interfaces are taken as a model. The potential of using experimental charge density–potential curves to transform cell voltage into electrode potential in force-field molecular dynamics simulations, and the need for that purpose of developing simulation protocols that can accurately calculate the double-layer capacitance, are discussed.

Graphical abstract: Understanding electrochemical interfaces through comparing experimental and computational charge density–potential curves

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Article information

DOI
https://doi.org/10.1039/D4SC00746H
Article type
Perspective
Submitted
31 Jan 2024
Accepted
21 Apr 2024
First published
23 Apr 2024
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY-NC license

Chem. Sci., 2024, Advance Article

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Understanding electrochemical interfaces through comparing experimental and computational charge density–potential curves

N. Mohandas, S. Bawari, J. J. T. Shibuya, S. Ghosh, J. Mondal, T. N. Narayanan and A. Cuesta, Chem. Sci., 2024, Advance Article , DOI: 10.1039/D4SC00746H

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