How to calculate Gibbs free energy for CO2 electrochemical reduction reaction using VASP

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In this video, we'll explore How to calculate gibbs free energy for CO2 electrochemical reduction reaction using VASP. If you discover this information to be beneficial, kindly express your support by giving it a thumbs up, leaving a comment, and sharing it with others. We appreciate your viewership.
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Warm regards,
SB

[@Learning432]

You nailed the work very impressive way, can you provide the link to the drive to download these files. Thank you.

[@user-lq5gt8ww3e]

Great Video. Could you please explain how did you get 0.12 eV value for * + CO. The reaction should be * + CO2 + H2 ---> * + CO + H2O, so using this to calculate G value for this, G = (* + CO + H2O) - (* + CO2 + H2), then we can get 0.71 eV. How could you get 0.12 eV? Thank you.

[@dbinfotech]

The equilibrium potential for two-electron reduction of CO2 to CO is -0.12 V, please read this paper and you will understand: Theoretical Investigations into Defected Graphene for Electrochemical Reduction of CO2 Samira Siahrostami, Kun Jiang, Mohammadreza Karamad, Karen Chan, Haotian Wang, and Jens Nørskov ACS Sustainable Chemistry & Engineering 2017 5 (11), 11080-11085 DOI: 10.1021/acssuschemeng.7b03031 thank you

[@user-lq5gt8ww3e]

Great! Thank you, and I got that point. So, that means we can directly use -0.12 V for our calculations. How is it about for two-electron reduction of CO2 to HCOOH (-0.20 V) and eight-electron reduction of CO2 to CH4 (+0.17)? Thank you.

[@dbinfotech]

I never use these values for CO2 to HCOOH (-0.20 V) or CO2 to CH4 (+0.17)?, i only use these value to to calculate the overpotentials (η). you can check this paper and also check other papers, www.sciencedirect.com/science/article/pii/S0169433222008947

[@user-lq5gt8ww3e]

Thank you so much and really appreciated

[@habibullah8774]

Great work, brother! Keep it up. I appreciate it. Can you please make a video on the mechanism of urea oxidation reaction (UOR)? Thanks!

[@habibullah8774]

One more thing, do you have an Excel sheet of the table you discussed in this video? That would be helpful

[@dbinfotech]

You can find the download link in description box

[@user-mf2qj2ku9o]

how to compute Gibbs free energy in SIESTA ?

[@NguyenNguyen-cj7bg]

How you extract the data from the OUTCAR file. I use the vaspkit to extract the data, can you show me how to do it. Thank you for your work.

[@dbinfotech]

You don’t need any data from OUTCAR, use OZSICAR file to find the total energy of the system. I actually use one more file vasp out file to get energy, please visit my earlier videos on vasp, to know, how to get energy

[@NguyenNguyen-cj7bg]

@@dbinfotech Could you show me the video for this, I can not find.

[@dbinfotech]

@NguyenNguyen-cj7bg you can watch this video kzbin.info/www/bejne/iWbJcoWIr8emndUsi=7IdPQI0zf1jHosnR

[@NguyenNguyen-cj7bg]

@@dbinfotech thank you sir.

[@dbinfotech]

@NguyenNguyen-cj7bg welcome

[@David-hm6pc]

Hello. Could you please provide the link to download these files

[@dbinfotech]

Hi, Thank you for your comment and support. I have included a download link in the description box, please download and use it. Please subscribe to my channel and link my videos and share them with your friends. If you really like my content, Buy a Super Thanks, which directly supports db infotech. Thank you Best SB

[@AkbarHussain-lv6xf]

How to obtain VASP software?

[@dbinfotech]

please visit this website to obtail VASP licence: www.vasp.at/sign_in/registration_form/