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Supporting information of an

open-source, user friendly

package for voltammetry

simulation

1. Instruction of Electrochemistry simulator


1) Installation
2) The EC_simulator user interface
3) File command
4) Set the simulation parameters
5) Export results
6) Superposition of plots
2. Compare with commercial software.
3. Some of the examples used in teaching practice.
4. Knowing problems

Instruction of Electrochemistry simulator

Installation

1. First install the Matlab Runtime for win64 (download at


https://cn.mathworks.com/supportfiles/MCR_Runtime/R2012a/MCR_R2012a
_win64_installer.exe ), and double clicks the EC_simulator.exe icon. For
other operating systems, please contact wangshuoleon@qq.com.
2. Download the software here
https://raw.githubusercontent.com/wangshuoleon/archive/master/Voltamm
etrySimulator.zip , double click the EC_simulator.exe to run.
3. If you have already installed the MATLAB, unzip the source code
EC_simulator.zip (download at
https://cn.mathworks.com/matlabcentral/fileexchange/60549-an-open-
source--user-friendly-electrochemistry-simulator ), and run the
EC_simulator.m, you may need change the current folder.
4. I create a repository on GitHub for this project.
(https://github.com/wangshuoleon/VoltammetrySimulator )

The Electrochemistry Simulator user

interface
File command

1. To open a file, click on the menu file, open.


2. Choose the preferred file in the Open window, click open.
3. The chosen file will open in the simulator.

Saving a File

To save the simulation, click on the File menu and select Save As to save
the file with a name.

Set the simulation parameters

To set the simulation parameters, click on the Experimental setup menu and
select Mechanism, there are 4 mechanisms available, E,EC, ECE, ECatalysis,
choose the preferred mechanism, the reaction mechanism will show in the left
top of the window.
Change the reaction parameters in the table (left middle). All the units of the
parameters are SI base units.

The check box of Surface Reaction used to specify the reaction occurs in the
bulk or on the surface, if this option is chosen, then all the species are
absorbed on the electrode surface.

Click on the Experimental setup menu and select Techniques, there are 2
techniques available, Cyclic Voltammetry and Chronoamperometry, choose
the preferred technique, the technique parameter table will show in the left
bottom of the window.

Change the electrical parameters in the table. All the units of the parameters
are SI base units.

Change the temperature and diffusion coefficient in the constant parameter


table, the simulator set the same diffusion coefficient for all species.
After that, click the run button to do the simulation, or click on the file menu
and select run.

Export results

The Export menu use to export the simulation results. Note that this option is
not available when you have changed the parameters, run the simulation to
activate the export menu,

To export the concentration profiles, click on the export menu and select
export the concentration profiles, with a file name. This command will open a
new window display the concentration profiles, and export a video (mp4
format) of the evolving concentration profiles.

To export the plot in the main axes, click on the export menu and select the
plot data, with a file name. This command will create a spreadsheet csv store
the plot data.
Superposition of plots

To superpose the exported plots together, click on the superposition menu,


select the preferred csv files,

click open, multiple curves will create in the main axes.


Known problems

1. A large potential range will lead converge problem, for reversible reaction,
the potential sweep range should less than 5v.
2. Chronoamperometry simulation generally takes a long time. (about 30s)

Compare with commercial software

We compare the results with COMSOL Multiphysics with same input


parameters; the difference is less than 1%, as shown below,
Some of the examples used in teaching

practice.

Figure S1. The voltammetry plots of a reversible electron transfer reaction (E)
with varied scan rate.

Figure S2. The voltammetry plots of an irreversible electron transfer reaction


(E) with varied scan rate.
Figure S3. The voltammetry plots of a reversible electron transfer reaction (E)
with surface reaction (black line) and diffusion in the solution (orange line).

Figure S4. The voltammetry plots of a reversible electron transfer reaction


followed by a chemical reaction (EC) with different scan rate.
Figure S5. The voltammetry plots of an electrical catalysis reaction
(ECatalysis) with different concentration of catalyst.