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 language | English |
|---|---|
| Pages (from-to) | 313-321 |
| Number of pages | 9 |
| Journal | Journal of Molecular Structure: THEOCHEM |
| Volume | 230 |
| Issue number | C |
| DOIs | |
| Publication status | Published - máj. 24 1991 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Computational Theory and Mathematics
- Atomic and Molecular Physics, and Optics
Cite this
A refined theoretical investigation of the hydrogen-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. 230, No. C, 24.05.1991, p. 313-321.Research output: Article
}
TY - JOUR
T1 - A refined theoretical investigation of the hydrogen-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 - 1991/5/24
Y1 - 1991/5/24
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=44949270421&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=44949270421&partnerID=8YFLogxK
U2 - 10.1016/0166-1280(91)85187-C
DO - 10.1016/0166-1280(91)85187-C
M3 - Article
AN - SCOPUS:44949270421
VL - 230
SP - 313
EP - 321
JO - Computational and Theoretical Chemistry
JF - Computational and Theoretical Chemistry
SN - 2210-271X
IS - C
ER -