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Statistical thermodynamics of non-stoichiometric ceria and ceria zirconia solid solutions

Bulfin, Brendan and Hoffmann, Lukas and de Oliveira, Lamark and Knoblauch, Nicole and Call, Friedemann and Roeb, Martin and Sattler, Christian and Schmücker, Martin (2016) Statistical thermodynamics of non-stoichiometric ceria and ceria zirconia solid solutions. Physical Chemistry Chemical Physics, 18 (33), pp. 23147-23154. Royal Society of Chemistry. DOI: 10.1039/c6cp03158g ISSN 1463-9076

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Abstract

The thermodynamic redox properties of ceria and ceria zirconia solid solutions are analysed with a new methodology for modelling such systems based on the statistical mechanics of lattice configurations. Experimental thermogravimetric equilibrium data obtained for small non-stoichiometry measurements are combined with literature data to cover a large range of non-stoichiometry (CeO2−δ, δ = 0.001–0.32), temperature (1073–1773 K) and oxygen partial pressure (1–10−13 bar). A dilute species model of defect clusters Image ID:c6cp03158g-t1.gif, obeying the law of mass action, was sufficient to describe the system over the whole range of conditions, leading to a simple analytical equation of state for the system. This offers new physical insight into the redox properties of ceria based materials, and the theoretical methods developed should also be of great interest for other materials which exhibit continuous oxygen non-stoichiometry similar to ceria, such as perovskite oxides.

Item URL in elib:https://elib.dlr.de/108778/
Document Type:Article
Title:Statistical thermodynamics of non-stoichiometric ceria and ceria zirconia solid solutions
Authors:
AuthorsInstitution or Email of AuthorsAuthors ORCID iD
Bulfin, Brendanbrendan.bulfin (at) dlr.deUNSPECIFIED
Hoffmann, Lukasruhr-universität bochumUNSPECIFIED
de Oliveira, Lamarklamark.de-oliveira (at) dlr.deUNSPECIFIED
Knoblauch, NicoleNicole.Knoblauch (at) dlr.deUNSPECIFIED
Call, FriedemannFriedemann.Call (at) dlr.deUNSPECIFIED
Roeb, MartinMartin.Roeb (at) dlr.deUNSPECIFIED
Sattler, ChristianChristian.Sattler (at) dlr.dehttps://orcid.org/0000-0002-4314-1124
Schmücker, MartinMartin.Schmuecker (at) dlr.deUNSPECIFIED
Date:1 August 2016
Journal or Publication Title:Physical Chemistry Chemical Physics
Refereed publication:Yes
Open Access:No
Gold Open Access:No
In SCOPUS:Yes
In ISI Web of Science:Yes
Volume:18
DOI :10.1039/c6cp03158g
Page Range:pp. 23147-23154
Publisher:Royal Society of Chemistry
ISSN:1463-9076
Status:Published
Keywords:Ceria, Zirconia, Solutions, non-stochiometric, statistical thermodynamics
HGF - Research field:Energy
HGF - Program:Renewable Energies
HGF - Program Themes:Solar Fuels
DLR - Research area:Energy
DLR - Program:E SF - Solar research
DLR - Research theme (Project):E - Solar Fuels (old)
Location: Köln-Porz
Institutes and Institutions:Institute of Solar Research > Solare Verfahrenstechnik
Institute of Materials Research > Keramische Strukturwerkstoffe
Deposited By: Sattler, Prof. Dr. Christian
Deposited On:01 Dec 2016 19:53
Last Modified:06 Sep 2019 15:16

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