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Calculation of electrochemical potential of an electrode in contact with a liquid
Date: 2020/10/01 04:57
Name: Mauro Sgroi   <maurofrancesco.sgroi@gmail.com>

Dear developers,
I'm writing to ask advice about the calculation of the electrochemical potential of an electrode in contact with an explicit solvent.

Is the procedure described on the manual here:

http://www.openmx-square.org/openmx_man3.9/node153.html

still valid?

I expect to not find a flat potential inside the solvent.

Should I add an extra vacuum layer and calculate the electrode potential with respect to the value of the potential inside the vacuum?


Moreover, I want to simulate the effect of surface polarization.
How can I be sure that if I add a charge to the system it is localized on the surface and not in the liquid? How to create a potential difference between the electrode and the electrolyte?

Thanks a lot and best regards,
Mauro Sgroi.

Centro Ricerche FIAT
Italia
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Re: Calculation of electrochemical potential of an electrode in contact with a liquid ( No.1 )
Date: 2020/10/21 17:09
Name: T. Ozaki

Hi,

>Should I add an extra vacuum layer and calculate the electrode potential with respect to the value of the potential inside the vacuum?

Yes, you should add the extra vaccum on the outside of the explicit solvent.
Then, you can follow the scheme explained at
http://www.openmx-square.org/openmx_man3.9/node153.html


>How can I be sure that if I add a charge to the system it is localized on the surface
>and not in the liquid? How to create a potential difference between the electrode and the electrolyte?

You can analyze the charge difference between the neutral and charged systems through the cube files.
http://www.openmx-square.org/openmx_man3.9/node209.html

Regards,

TO
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Re: Calculation of electrochemical potential of an electrode in contact with a liquid ( No.2 )
Date: 2020/10/22 15:51
Name: Mauro Sgroi  <maurofrancesco.sgroi@gmail.com>

Dear Prof. Ozaki,
thanks a lot.

Kind regards,
Mauro Sgroi.
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Page: [1]

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