Details
| Originalsprache | Englisch |
|---|---|
| Seiten (von - bis) | 62-70 |
| Seitenumfang | 9 |
| Fachzeitschrift | Journal of Physical Chemistry C |
| Jahrgang | 122 |
| Ausgabenummer | 1 |
| Frühes Online-Datum | 20 Dez. 2017 |
| Publikationsstatus | Veröffentlicht - 11 Jan. 2018 |
Abstract
Metal oxides with oxygen vacancies are widely used in electrochemical processes at high temperature due to their ionic conductivity. These processes are strongly influenced by the electrostatic potential of the ions because it is closely related to the electrochemical potential. We calculate the partial molecular Coulomb internal energy for different compositions of yttria-stabilized zirconia (YSZ) with molecular dynamics (MD) at different temperatures and zero pressure. On the basis of thermodynamic considerations, we assume that these quantities correspond to the electrostatic potential of ZrO2 and Y2O3. We also calculate the mean electrostatic potential of the ions and develop a mixing rule between this potential and the electrostatic potential of the molecules. With this mixing rule and following the thermodynamic framework proposed in this study, one can calculate the Coulomb contribution of other thermodynamic properties like the entropy or the Nernst-Planck diffusivities for YSZ-like metal oxides. Furthermore, the methods proposed here can be extended for other electrolyte mixtures.
ASJC Scopus Sachgebiete
- Werkstoffwissenschaften (insg.)
- Elektronische, optische und magnetische Materialien
- Energie (insg.)
- Chemie (insg.)
- Physikalische und Theoretische Chemie
- Werkstoffwissenschaften (insg.)
- Oberflächen, Beschichtungen und Folien
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in: Journal of Physical Chemistry C, Jahrgang 122, Nr. 1, 11.01.2018, S. 62-70.
Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review
}
TY - JOUR
T1 - Approach to the Coulomb Contribution of Thermodynamic Properties from the Mean Electrostatic Potential of the Ions in (ZrO2)1-x(Y2O3)x
AU - Valadez Huerta, Gerardo
AU - Siemen, Malte
AU - Kabelac, Stephan
N1 - Publisher Copyright: © 2017 American Chemical Society. Copyright: Copyright 2018 Elsevier B.V., All rights reserved.
PY - 2018/1/11
Y1 - 2018/1/11
N2 - Metal oxides with oxygen vacancies are widely used in electrochemical processes at high temperature due to their ionic conductivity. These processes are strongly influenced by the electrostatic potential of the ions because it is closely related to the electrochemical potential. We calculate the partial molecular Coulomb internal energy for different compositions of yttria-stabilized zirconia (YSZ) with molecular dynamics (MD) at different temperatures and zero pressure. On the basis of thermodynamic considerations, we assume that these quantities correspond to the electrostatic potential of ZrO2 and Y2O3. We also calculate the mean electrostatic potential of the ions and develop a mixing rule between this potential and the electrostatic potential of the molecules. With this mixing rule and following the thermodynamic framework proposed in this study, one can calculate the Coulomb contribution of other thermodynamic properties like the entropy or the Nernst-Planck diffusivities for YSZ-like metal oxides. Furthermore, the methods proposed here can be extended for other electrolyte mixtures.
AB - Metal oxides with oxygen vacancies are widely used in electrochemical processes at high temperature due to their ionic conductivity. These processes are strongly influenced by the electrostatic potential of the ions because it is closely related to the electrochemical potential. We calculate the partial molecular Coulomb internal energy for different compositions of yttria-stabilized zirconia (YSZ) with molecular dynamics (MD) at different temperatures and zero pressure. On the basis of thermodynamic considerations, we assume that these quantities correspond to the electrostatic potential of ZrO2 and Y2O3. We also calculate the mean electrostatic potential of the ions and develop a mixing rule between this potential and the electrostatic potential of the molecules. With this mixing rule and following the thermodynamic framework proposed in this study, one can calculate the Coulomb contribution of other thermodynamic properties like the entropy or the Nernst-Planck diffusivities for YSZ-like metal oxides. Furthermore, the methods proposed here can be extended for other electrolyte mixtures.
UR - http://www.scopus.com/inward/record.url?scp=85040531682&partnerID=8YFLogxK
U2 - 10.1021/acs.jpcc.7b08710
DO - 10.1021/acs.jpcc.7b08710
M3 - Article
AN - SCOPUS:85040531682
VL - 122
SP - 62
EP - 70
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
SN - 1932-7447
IS - 1
ER -