Seeking for advices regarding simulating electrochemical steps

[Michele]

Hi everyone,

I am seeking for advices regarding simulating electrochemical reaction step (i.e., the one mentioned below) using kmcos.

*COOH + (H⁺ + e^-) <-> *CO + H₂0

With the rate constants are calculated as [1]:

Normally, in MKM model the reaction rate is calculated as:

a_PT and a_H2O is the activity of proton and water (10^-pH and 1, respectively).

From my understanding, the input for rate_constant in when define the process in kmcos should be a_PTk_f and a_H2Ok_b for the forward and backward reactions respectively to account for the activity of proton and water. Is it correct?

Any help and recommendations are highly appreciated

Best regards

Michele

[1]. J. Phys. Chem. C 2014, 118, 13, 6706–6718

[kmcos-users]

Based on the equation that you have shown, what you wrote seems to be correct.  As you recognized, in kmcos the transition rate is (unfortunately) called "rate_constant".  Hopefully, in the future, this term will be updated.