A theoretical model investigation of the oxygen-electrode processes of an alkaline H2O2 fuel cell

L. Pataki, A. Mady, R. D. Venter, R. A. Poirier, M. R. Peterson, I. Csizmadia

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

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 possible reaction mechanisms associated with the cathodic process: O2 + 4e- + 2H2O → 4OH- of the hydrogen-oxygen alkaline fuel cell. There were 22 initial mechanisms combined with 26 different endings that led to the formation of 81 distinctly different reaction mechanisms. 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.

Original languageEnglish
Pages (from-to)189-208
Number of pages20
JournalJournal of Molecular Structure: THEOCHEM
Volume135
Issue numberC
DOIs
Publication statusPublished - 1986

Fingerprint

Alkaline fuel cells
Molecular orbitals
fuel cells
Hydrogen
Electrodes
Theoretical Models
Gases
Oxygen
Catalysts
electrodes
oxygen
self consistent fields
molecular orbitals
vapor phases
formalism
catalysts
hydrogen

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

A theoretical model investigation of the oxygen-electrode processes of an alkaline H2O2 fuel cell. / Pataki, L.; Mady, A.; Venter, R. D.; Poirier, R. A.; Peterson, M. R.; Csizmadia, I.

In: Journal of Molecular Structure: THEOCHEM, Vol. 135, No. C, 1986, p. 189-208.

Research output: Contribution to journalArticle

Pataki, L. ; Mady, A. ; Venter, R. D. ; Poirier, R. A. ; Peterson, M. R. ; Csizmadia, I. / A theoretical model investigation of the oxygen-electrode processes of an alkaline H2O2 fuel cell. In: Journal of Molecular Structure: THEOCHEM. 1986 ; Vol. 135, No. C. pp. 189-208.
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