A refined theoretical investigation of the hydrogen-electrode processes of an alkaline 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 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 H2→2H+ + 2e- of the alkaline H2-O2 fuel cell. Such hypothetical gaseous phase reactions might be used as a preliminary model for the understanding of the real electrochemical process.

Original languageEnglish
Pages (from-to)225-238
Number of pages14
JournalJournal of Molecular Structure: THEOCHEM
Volume232
Issue numberC
DOIs
Publication statusPublished - Jul 26 1991

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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