Dear all,
I want to calculate the electrochemical band gap for the metal oxides in aqueous medium. I referred some literature but that are studied in non-aqueous medium and also they have calculated by the redox behaviors. In that case, my material of interest doesn't show any redox behavior in that fix potential window of stability of water. That means, only OER and HER is happening without any redox peaks. Moreover, i want to calculate the direct and indirect band gap and also the HOMO-LUMO. Please suggest some idea....
Thank you very much