A refined theoretical investigation of the oxygen-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 calculations were carried out within the closed-shell restricted Hartree-Fock (RHF) and restricted open-shell Hartree-Fock (ROHF) formalisms using 6-31+ +G** basis set investigating 22 possible initial reaction mechanisms combined with 26 different ending reactions associated with the cathodic process 02+4e-+2H2O→4HO- of the H2-O2 alkaline fuel cell. Such hypothetical gaseous phase reactions might be used as a preliminary model for the understanding of the realistic electrochemical process.

Original languageEnglish
Pages (from-to)185-207
Number of pages23
JournalJournal of Molecular Structure: THEOCHEM
Volume233
Issue numberC
DOIs
Publication statusPublished - Sep 6 1991

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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