I have the following question: I am currently studying the electrocatalytic $\ce{CO2}$ reduction reaction (CO2RR) on $\ce{Cu}$ materials using periodic DFT calculations and I am using the Computational Hydrogen Electrode (CHE) model to describe the proton electron transfer reactions, as follows:

$$\ce{CO2^* +e- + H+ → COOH^*}$$ $$\Delta G= G(\ce{COOH^*})-G(*)-G(CO2)-G(e^- + \ce{H+})=G(\ce{COOH^*})-G(*)-G(\ce{CO2})-\frac{1}{2}G(\ce{H2}\text{(gas)}$$

Nonetheless, I would like to ask how to describe reactions where I have only an electron transfer for example:

$$ \ce{COOH^* +e- → COOH- (aq)}+ *. $$

How do I add calculate the Gibbs free energy of the electron added, as well as how I add the extra electron to the $\ce{COOH-}$ (aq)?

Thanks in advance.

  • 1
    $\begingroup$ By DG do you mean $\Delta G$? But +1 and welcome to the site anyway! Please do let us know if you get an answer in one of the other places you asked it, such as here: m.facebook.com/groups/545831582699025/permalink/804887936793387 $\endgroup$ Mar 27 '21 at 12:58
  • $\begingroup$ yes I mean Delta G $\endgroup$ Mar 28 '21 at 16:40
  • $\begingroup$ Have you figured this out yet? Do you have any update you could give us about what you've learned about this problem over the last 9+ months? $\endgroup$ Jan 13 at 0:58

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