Abstract
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 H 2→2H + + 2e − of the alkaline H 2-O 2 fuel cell. Such hypothetical gaseous phase reactions might be used as a preliminary model for the understanding of the real electrochemical process.
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