Understanding electrochemical interfaces through comparing experimental and computational charge density–potential curves
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.
- This article is part of the themed collections: Celebrating the scientific accomplishments of RSC Fellows, #MyFirstChemSci 2024 and 2024 Chemical Science Perspective & Review Collection