Pourbaix Diagram exhibit the relationship between the equilibrium potential of electrochemical reaction and the pH of electrolyte. Now I need the Pourbaix diagrams of Cu and Bi, but I don't know how to portrait them with DFT. Is there any database website that I can find the diagrams?
Dear Zhou Xiangji , Pourbaix Diagrams are obtained from the Nerst equation, as explained in this link:
https://www.doitpoms.ac.uk/tlplib/pourbaix/pourbaix_construction.php
In this webpage lateral menu there are further informations and examples.
This other link includes code to build the plots using the Materials Project API, by Joseph Montoya et al. Among the code you can find the plot for Cu.
Here you have an Atlas of Electrochemical Equilibria in Aqueous Solutions by Marcel Pourbaix, including both Cu and Bi plots and all the other elements.
http://sunlight.caltech.edu/aic/pourbaix.pdf
Here a web-based application to calculate the Pourbaix diagrams.
http://www.crct.polymtl.ca/ephweb.php?lang=
Hope it helps!
Dear Dr. Zhou Xiangji,
in addition to the answer of Dr. Manuel Gómez , I suggest you to have a look also at the following, interesting database:
-Atlas of Eh-pH diagrams
Intercomparison of thermodynamic databases
National Institute of Advanced Industrial Science and Technology
Research Center for Deep Geological Environments
Naoto TAKENO - May 2005
Available at: https://www.nrc.gov/docs/ML1808/ML18089A638.pdf
My best regards, Pierluigi Traverso
Dear Pierluigi Traverso and Manuel Gómez , thank you very much, best wishes to you.
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