A kinetic model to simulate charge flow through an electro-chemical half-cell

Area of Science:

• Computational electrochemistry
• Physical chemistry

Background:

• Electron transfer at electrode/electrolyte interfaces is fundamental to electrochemistry.
• Simulating these processes requires models that combine interfacial kinetics with ion transport.

Purpose of the Study:

• To develop and implement a kinetic model for electron transfer at the electrode/electrolyte interface.
• To simulate this process in idealized systems using a Monte Carlo framework.

Main Methods:

• Developed a kinetic model for electron transfer as a surface hopping process.
• Implemented the model within a Monte Carlo framework.
• Simulated an idealized single-electrode system (primitive electrolyte model with a charged, impenetrable surface).

Main Results:

• The model successfully simulates steady current flow after a transient phase.
• Quantified the dependence of the steady current on electrode charge, electrolyte ionic strength, viscosity, and electron transfer rate (ke).

Conclusions:

• The developed model provides a computational tool to study electron transfer kinetics coupled with ion diffusion.
• Highlights the importance of interfacial charge and electrolyte properties in determining electrochemical current.
• Acknowledges the idealized nature of the model and suggests future improvements.