A theoretical model investigation of the hydrogen-electrode processes of an alkaline H2---O2 fuel cell

Ab initio molecular orbital (MO) and self consistent field (SCF) computations have been carried out within the Restricted Hartree—Fock (RHF) formalism on the species involved in 22 possible reaction mechanisms associated with the anodic process: H₂ → 2H⁺ + 2e⁻ of the hydrogen—oxygen alkaline fuel cell. Such a model, which represents the gas phase reactions, may be regarded as a primary standard for any future study in which the catalyst of the electrode may be included.