I am new to the Materials Project’s molecule module and I am interested in using the computed electron affinity and ionization energies to predict redox potentials.
The Electrolyte Genome Project paper states the following: “The IP and EA are two of most important properties of an electrolyte component . For a salt or solvent, these properties can determine the electrochemical window, which limits the potential within which the battery can operate.”
I am getting hung up on converting these energy values (in eV) to voltages vs. Li/Li+. Is there somewhere in the documentation where this is explained?
Many thanks for your time.