Hi all,
I noticed that the unit of the decomposition energy in Pourbaix diagram have been updated to eV/atom. This actually changed the stability of entries compared with the results derived from eV/(normalized formula unit). However, the energy of the PourbaixEntry is normalized by number of non H or O atoms. I wonder if the decomposition energies deduced from this way are consistent within entries have different H/O compositions.
Also, I have another question about the corrected aqueous compound energy of H2O, which is -4.972 eV in MP. Is this value derived from E_H2O + T*S_H2O ? where E_H2O is the total energy of H2O calculated by DFT, T = 298 K and S_H2O is the entropy of H2O(l) at 298 K. (The data from Persson et al., DOI: 10.1103/PhysRevB.85.235438 seems to be incorrect).
Thanks.