Ab initio 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 the 6-31+ +G** basis set in order to investigate 12 possible reaction mechanisms associated with the anodic process: H2 → 2H+ + 2e- of the acidic H2-O2 fuel cell. In order to evaluate the influences of the correlation energy, a comparison between the results of 6-31G**, 6-31 + + G** and MP4SDTQ/6-31G** calculations was made for the process involving the closed-shell species only. Such hypothetical gaseous phase reactions might be used as a preliminary model to gain understanding of the realistic electrochemical process.
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry