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

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

Research output: Article

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

Fingerprint

hydrogen oxygen fuel cells
Fuel cells
Hydrogen
Electrodes
Theoretical Models
Oxygen
electrodes
oxygen
fuel cells
formalism
formulations

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 acidic hydrogen-oxygen fuel cell. / Tang, Ting Hua; Csizmadia, I.; Pataki, L.; Venter, R. D.; Ward, C. A.

In: Journal of Molecular Structure: THEOCHEM, Vol. 276, No. C, 01.12.1992, p. 97-115.

Research output: Article

@article{24879d397cc44ad9ab4aed536e9ec0d8,
title = "A theoretical model investigation of the oxygen-electrode processes of an acidic hydrogen-oxygen fuel cell",
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.",
author = "Tang, {Ting Hua} and I. Csizmadia and L. Pataki and Venter, {R. D.} and Ward, {C. A.}",
year = "1992",
month = "12",
day = "1",
doi = "10.1016/0166-1280(92)80025-H",
language = "English",
volume = "276",
pages = "97--115",
journal = "Computational and Theoretical Chemistry",
issn = "2210-271X",
publisher = "Elsevier BV",
number = "C",

}

TY - JOUR

T1 - A theoretical model investigation of the oxygen-electrode processes of an acidic hydrogen-oxygen fuel cell

AU - Tang, Ting Hua

AU - Csizmadia, I.

AU - Pataki, L.

AU - Venter, R. D.

AU - Ward, C. A.

PY - 1992/12/1

Y1 - 1992/12/1

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=24944434646&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=24944434646&partnerID=8YFLogxK

U2 - 10.1016/0166-1280(92)80025-H

DO - 10.1016/0166-1280(92)80025-H

M3 - Article

AN - SCOPUS:24944434646

VL - 276

SP - 97

EP - 115

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

SN - 2210-271X

IS - C

ER -