Effect of Dopants on the Energy of Oxygen-Vacancy Formation at the Surface of Ceria: Local or Global?

@inproceedings{Hu2011EffectOD,
  title={Effect of Dopants on the Energy of Oxygen-Vacancy Formation at the Surface of Ceria: Local or Global?},
  author={Zhenpeng Hu and Horia Metiu},
  year={2011}
}
Doping of oxides is used to modify their catalytic properties. The question we address here is whether a dopant affects only the oxygen atom next to it or also the ones further away. We find that low-valence dopants (Na and Li dopants in MgO and La and Y dopants in CeO2) have both a long-range and a short-range effect. In contrast, Pt, Ru, Zr, Ta, Mo, and W dopants in CeO2(111) affect only the oxygen atoms next to them. Furthermore, these dopants lower the energy of making an oxygen vacancy… CONTINUE READING