Ab initio molecular-orbital (MO) self-consistent-field (SCF) computations have been carried out within the restricted Hartree-Fock (RHF) formalism on the species involved in 12 possible reaction mechanisms associated with the anodic process: H2→2H+2e - of the hydrogen-oxygen acidic 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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry