A theoretical model investigation of the oxygen-electrode processes of an acidic hydrogen-oxygen fuel cell

Ting Hua Tang, I. G. Csizmadia, L. Pataki, R. D. Venter, C. A. Ward

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Ab initio calculations have been carried out within the closed shell restricted Hartree-Fock (RHF) and restricted open shell Hartree-Fock (ROHF) formalism using a 6-31 + +G** basis set to investigate 24 possible initial reaction mechanisms combined with 12 different ending reactions. This has led to the formulation of 54 distinctly different reaction mechanisms, associated with the cathodic process O2 + 4e- + 4H+ → 2H2O of the H2-O2 acidic fuel cell. Such hypothetic gaseous phase reactions might be used as a preliminary model for understanding the realistic electrochemical process.

Original languageEnglish
Pages (from-to)97-115
Number of pages19
JournalJournal of Molecular Structure: THEOCHEM
Volume276
Issue numberC
DOIs
Publication statusPublished - Dec 1 1992

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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