ZrO 2-CeO 2 interface properties: A first principle investigation

Publication Type:
Conference Proceeding
Citation:
ECS Transactions, 2011, 35 (2 PART 2), pp. 1203 - 1210
Issue Date:
2011-12-01
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In the present work we present a Density Functional Theory approach to investigate the structural and electronic properties of the low index ZrO 2 -CeO 2 interface. Optimizations of the crystal geometry for separate ZrO 2 and CeO 2 bulks as well as the interfaces are carried out and the structural morphology is analyzed. The energy of formation of the oxygen vacancies is analyzed at different values of the lattice parameter, in order to verify its dependency on the strain. This eventually allows us to identify the vacancy concentration difference between bulks and interfaces. Activation energy of the oxygen migration is also calculated in the optimized bulk as well as under strain condition as at the interfaces level, to identify eventual preferential migration channel. The effect of doping on the lattice geometry is analyzed for the low index interfaces in order to verify its influence on the morphologic disorder and consequently on vacancy concentration. ©The Electrochemical Society.
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