Ab initio calculations were carried out within the closed-shell restricted Hartree-Fock (RHF) and restricted open-shell Hartree-Fock (ROHF) formalisms using 6-31+ +G** basis set investigating 22 possible initial reaction mechanisms combined with 26 different ending reactions associated with the cathodic process 02+4e-+2H2O→4HO- of the H2-O2 alkaline fuel cell. Such hypothetical gaseous phase reactions might be used as a preliminary model for the understanding of the realistic electrochemical process.
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry