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Statistical thermodynamics of defects in ceria and perovskite based oxides

Bulfin, Brendan and Vieten, Josua and Roeb, Martin and Sattler, Christian (2016) Statistical thermodynamics of defects in ceria and perovskite based oxides. Bunsen Colloquium, 10.-11. Nov. 2016, Aachen, Deutschland.

[img] PDF (Poster)

Official URL: http://www.bunsen.rwth-aachen.de/


The formation of oxygen vacancy defects in 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-d , d = 0:001-0:32), temperature (1073 - 1773 K) and oxygen partial pressure (1 – 10^-13 bar). A dilute species model of defect clusters (Ce*VöCe*), 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 have also been successfully applied to model non-stoichiometry in perovskite based oxides.

Item URL in elib:https://elib.dlr.de/108877/
Document Type:Conference or Workshop Item (Poster)
Title:Statistical thermodynamics of defects in ceria and perovskite based oxides
AuthorsInstitution or Email of AuthorsAuthor's ORCID iD
Bulfin, Brendanbrendan.bulfin (at) dlr.deUNSPECIFIED
Vieten, JosuaJosua.Vieten (at) dlr.deUNSPECIFIED
Roeb, MartinMartin.Roeb (at) dlr.deUNSPECIFIED
Sattler, ChristianChristian.Sattler (at) dlr.dehttps://orcid.org/0000-0002-4314-1124
Date:11 November 2016
Refereed publication:No
Open Access:Yes
Gold Open Access:No
In ISI Web of Science:No
Keywords:ceria, perovskite, oxides, redox reactions, statistical thermodynamics
Event Title:Bunsen Colloquium
Event Location:Aachen, Deutschland
Event Type:international Conference
Event Dates:10.-11. Nov. 2016
Organizer:Deutsche Bunsen-Gesellschaft für physikalische Chemie e. V. (DBG)
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
Deposited By: Sattler, Prof. Dr. Christian
Deposited On:05 Dec 2016 12:39
Last Modified:31 Jul 2019 20:06

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