Ab initio SCF MO calculations were carried out within the restricted Hartree-Fock (RHF) and restricted open-shell Hartree-Fock (ROHF) formalisms, for closed-shell and open-shell systems respectively, using a 6-31 + + G** basis set for the investigation of the 22 possible reaction mechanisms associated with the anodic process H2→2H+ + 2e- of the alkaline H2-O2 fuel cell. Such hypothetical gaseous phase reactions might be used as a preliminary model for the understanding of the real electrochemical process.
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry