Cyclic voltammetry (CV) simulator written in Microsoft Excel

File uploaded by Jay Brown on Nov 19, 2015Last modified by Jay Brown on Dec 11, 2018
Version 104Show Document
  • View in full screen mode

Description:

 

The attached file is an updated version of a simple, easy-to-use cyclic voltammetry (CV) simulator written in Microsoft Excel (for details, see Brown, J. H.; J. Chem. Educ., 2016, 93 (7), 1326–1329. DOI: 10.1021/acs.jchemed.6b00052). The spreadsheet supports up to four species undergoing up to four redox couples each and assumes the first process is a charge transfer.

 

Experimental cyclic voltammograms containing up to 10,000 data points in text format can be easily copied/pasted into the spreadsheet for comparison to the simulation. The spreadsheet can be operated in protected mode or unprotected and modified as needed. The spreadsheet is provided with no guarantee and it may not be suitable for all applications. System requirements: Microsoft Windows 8.1 Office software or later.

 

Important notes:

 

You must list your formal redox potential (Eo') values in the proper order for your simulations to work. List Eo' values in decreasing order if reductions occur during the initial sweep. Reverse this order if oxidations occur during the initial sweep. You can then coalesce two adjacent peaks by exchanging their Eo' values. Set the Eo' values of unused peaks beyond the switching potential (E2) in the proper order outlined above to exclude them from the model. Set the starting potential (E1) value greater than the switching potential (E2) if reductions occur during the initial sweep. Reverse this order if oxidations occur during the initial sweep.

 

Updates:

 

Added first-order intervening rate constants (kI1) between electron transfers on 12/20/16. The smaller you make a kI1 value, the slower the corresponding species is populated. Symbols kR1 and kR2 are now used to indicate first- and second-order apparent forward homogeneous rate constants that remove a corresponding species from the cycle.

 

Separated the equations involving the number of electrons transferred on 12/22/16. The number of electrons in the rate determining step (na) now controls the peak width. The total number of electrons transferred (n) now controls the total current. For details, see Bard, A. J.; Faulkner, L. R. in Electrochemical Methods: Fundamentals and Applications, Wiley: New York, 1980.

 

Incorporated the Saul’yev RL variant to simulate Fick’s Second Law of Diffusion on 1/8/17. This method allows the simulation of thinner reaction layers. For details, see Britz, D. in Digital Simulation in Electrochemistry 3ed ed., Springer: Berlin, 2010. Reducing the new variable xscale compresses the length of the diffusion grids and places the concentration points closer to the electrode surface. However, using diffusion grids that are too short or long will distort your CV waveforms, so adjust this parameter only as needed.

 

Moved the intermediate calculations for the Saul’yev RL variant to their own rows to avoid confusion with the redox variables on 12/9/18. Also removed the page for the simulation of adsorbed species for simplicity. New version (v_12) uploaded to website on 12/10/18.

 

Bug report:

 

Bug in the time increment calculations was corrected on 11/16/15. Bug in the concentration calculations of oxidized form of the 4th redox couple was corrected on 12/8/15. Bug in the Import data page graphics was corrected on 12/31/15. Bug in the data selection process was corrected on 4/25/16. Bug in the intervening homogeneous reactions was corrected on 1/12/17. Corrected a minor bug in the stacked plot on 12/11/18.

Attachments

Outcomes