Cerium oxide (ceria, CeO2) is a technologically important material with remarkable properties used in a number of applications. Doping ceria with cations of lower valency, such as alkaline earths and rare earths, has been shown to increase ceria’s efficiency for both the catalytic reactions and the oxygen ion transport. These effects on the functionality cannot be fully understood until the structural and electronic consequences of the doping and accompanying vacancy formation are fully explored.
In this paper we report results of high-intensity neutron scattering measurements and molecular dynamics simulations. The neutron scattering experiment gives the average atom-atom distances. We will show that MD simulations provide extremely helpful structural and dynamical detail. We also show that theoretical calculations help explain the relation between oxygen vacancy formation energies and doping.
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