Understanding the ionic conductivity maximum in doped ceria: trapping and blocking

Physical Chemistry Chemical Physics : PCCP
Julius KoettgenManfred Martin

Abstract

Materials with high oxygen ion conductivity and low electronic conductivity are required for electrolytes in solid oxide fuel cells (SOFC) and high-temperature electrolysis (SOEC). A potential candidate for the electrolytes, which separate oxidation and reduction processes, is rare-earth doped ceria. The prediction of the ionic conductivity of the electrolytes and a better understanding of the underlying atomistic mechanisms provide an important contribution to the future of sustainable and efficient energy conversion and storage. The central aim of this paper is the detailed investigation of the relationship between defect interactions at the microscopic level and the macroscopic oxygen ion conductivity in the bulk of doped ceria. By combining ab initio density functional theory (DFT) with Kinetic Monte Carlo (KMC) simulations, the oxygen ion conductivity is predicted as a function of the doping concentration. Migration barriers are analyzed for energy contributions, which are caused by the interactions of dopants and vacancies with the migrating oxygen vacancy. We clearly distinguish between energy contributions that are either uniform for forward and backward jumps or favor one migration direction over the reverse direction....Continue Reading

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Feb 27, 2019·Nanoscale·Keishi TsukiyamaHiroaki Imai
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Methods Mentioned

BETA
X-ray
neutron diffraction
Nuclear Magnetic Resonance

Software Mentioned

Vienna Ab initio Simulation Package ( VASP )

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