Defect interaction in non-stoichiometric doped ceria from first principles

Conference Dates

September 4-8, 2016


Cerium oxide, in pure and doped form, is an important material in various industrial applications such as chemical catalysis, automotive exhaust purification, and energy conversion devices, e.g. solid oxide fuel cells and rechargeable oxygen batteries. These applications harness either the high reducibility and oxygen storage capacity of ceria or the fast ion conduction which is enabled by doping with aliovalent ions. Reduction of doped ceria leads to the formation of a concentrated solution of defects, namely oxygen vacancies, dopant ions and small polarons with mutual interactions.

In this study we investigate the interaction and distribution of defects in non-stoichiometric ceria doped with rare-earth oxide and with zirconia by means of DFT+U calculations and Monte Carlo simulations. We describe this system by the pair interaction energies of the prevalent defects and examine the influence of defect interaction on the energy of reduction.

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