A refined theoretical investigation of the hydrogen-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 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.

Original languageEnglish
Pages (from-to)313-321
Number of pages9
JournalJournal of Molecular Structure: THEOCHEM
Volume230
Issue numberC
DOIs
Publication statusPublished - May 24 1991

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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