Ab initio calculations have been carried out within the closed shell restricted Hartree-Fock (RHF) and restricted open shell Hartree-Fock (ROHF) formalism using a 6-31 + +G** basis set to investigate 24 possible initial reaction mechanisms combined with 12 different ending reactions. This has led to the formulation of 54 distinctly different reaction mechanisms, associated with the cathodic process O2 + 4e- + 4H+ → 2H2O of the H2-O2 acidic fuel cell. Such hypothetic gaseous phase reactions might be used as a preliminary model for understanding the realistic electrochemical process.
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry