Related Experiment Video
Updated: Jun 26, 2025

Electrochemical Impedance Spectroscopy as a Tool for Electrochemical Rate Constant Estimation
Published on: October 10, 2018
Understanding electrochemical interfaces through comparing experimental and computational charge density-potential
Nandita Mohandas1,2, Sumit Bawari1, Jani J T Shibuya2
1Tata Institute of Fundamental Research-Hyderabad Hyderabad 500046 India.
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.
Related Concept Videos
Interfacial Electrochemical Methods: Overview
Controlled-Potential Coulometry: Electrolytic Methods
The chosen potential...
Electrogravimetric Analysis: Overview
To test the completeness of the...
Potentiometry: Overview
Ladder Diagrams: Redox Equilibria
Consider the Fe3+/Fe2+ half-reaction, which has a standard-state potential of +0.771 V. At potentials more positive than +0.771 V, Fe3+ predominates, whereas Fe2+...
Coulometry: Overview

