A grid-free approach for simulating sweep and cyclic voltammetry

Area of Science:

• Computational electrochemistry
• Physical chemistry
• Electrochemical methods

Background:

• Linear sweep voltammetry (LSV) and cyclic voltammetry (CV) are crucial electrochemical techniques.
• Accurate simulation of diffusion is essential for interpreting LSV and CV data.
• Existing simulation methods often rely on spatial discretization, which can be computationally intensive.

Purpose of the Study:

• To develop a novel computational approach for simulating LSV and CV experiments.
• To eliminate the need for spatial grids in diffusion quantification.
• To enhance the speed and efficiency of electrochemical simulations.

Main Methods:

• Utilized a Green's function solution.
• Coupled the Green's function with an implicit ordinary differential equation solver.
• Focused on a temporal grid for simulations, avoiding spatial grids.

Main Results:

• The developed method accurately simulates current and redox species concentrations.
• The approach is quantitatively identical to established techniques where benchmarking is possible.
• The new algorithm demonstrates significantly improved computational speed compared to traditional methods.

Conclusions:

• The presented computational method offers a faster and efficient alternative for simulating voltammetry experiments.
• This technique successfully quantifies diffusion without requiring a spatial grid.
• The algorithm is expected to facilitate the study of adsorption effects in inner sphere electrochemistry.