I have the following question: I am currently studying the electrocatalytic CO2RR on Cu materials using periodic DFT calculations and I am using the 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.


Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Browse other questions tagged or ask your own question.