Dear Researchers,
I hope this email finds you well.
I am currently working on research involving DFT calculations to study the mechanism of CO2 reduction using a catalyst with water as the reactant. I am utilizing Gaussian software for this purpose. However, I am encountering difficulties in setting up and running the reaction mechanism within Gaussian.
I am reaching out to see if anyone with experience in this area could provide some guidance or advice on how to proceed. Any help or suggestions would be greatly appreciated.
Thank you very much for your assistance.
The electrochemical reduction of CO2 is a promising way to store renewable energy in fuels or other chemicals. The catalytic conversion of CO2 to C2 products through the CO2 reduction reaction (CO2RR) offers the possibility of preparing carbon-based fuels and valuable chemicals in a sustainable wayThe CO2 reduction process having following steps
1. Adsorption of light and creation of charge,
2. Separation of charges and
3. Redox reactions at the surface of the catalyst.
The photocatalytic CO2 reduction is a thermodynamic uphill reaction. Thus, this reaction occurs at a more negative potential of CO2 (−1.90 V vs NHE) than the CB potential of semiconductor.The density functional theory (DFT) the electrochemical reduction of CO2 on cobalt porphyrin. The CO2– anion adduct is demonstrated to be the key intermediate formed only when the cobalt center of the complex is in the Co oxidation state. The formic acid can be produced as minor product through a [Co(P)–(OCHO)] intermediate, while CO is the main product through a decoupled proton–electron transfer.
https://www.researchgate.net/figure/Mechanism-and-DFT-calculations-a-A-proposed-reaction-pathway-for-the-photocatalytic-CO2_fig5_362605049
Hello!
Yay CO2 reduction! I study it electrochemically.
First of all, you'll want to pick a theory level that is balanced in that it is reasonably accurate for your system, but won't take 1000 years. If your catalyst is very large, you might consider optimizing geometries at at a lower level then calculating energies at a higher level.
Second, for photocatalysis, you will need to calculate ground and excited states for your catalyst and see what energies make sense. Be sure to benchemark your theory with experimental data, as not all theory levels are good for excited state chemistries.
Another thing to consider is solvation - do you think explicit solvation plays a role? You should at least include implicit water solvation.
If you share some more details I can point you towards some papers.
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