Gabriele Balducci

TL;DR: In this article, the reduction/oxidation behavior of high surface area CeO2 and Ce0.5Zr 0.5O2 mixed oxide is compared, and it is shown that the introduction of ZrO2 into the Ce2 framework with formation of a solid solution strongly modifies the reduction behaviour in comparison to that seen with CeO 2 alone, and that the expansion/contraction of the lattice parameter upon, respectively, reduction andoxidation, detected by X-ray diffraction, is responsible for the textural modification.

TL;DR: In this article, the authors show that the main effect of strong electronic correlations is to produce a multitude of metastable low-energy states among which the one displaying the correct valence of cerium is the most stable.

TL;DR: The atomistic and electronic structures of oxygen vacancies on the (111) and (110) surfaces of ceria are studied by means of periodic density functional calculations and the preferential defect segregation and the different chemical reactions are discussed in terms of energetics and features in the electronic structure.

TL;DR: In this article, computer simulation techniques have been used to model cubic CeO2−ZrO2 solid solutions in the whole composition range and the energetics of the Ce4+/Ce3+ bulk reduction reaction as well as the activation energy for oxygen migration in the lattice are investigated.

TL;DR: In this paper, the (110, (111), and (310) surfaces of cubic CeO2−ZrO2 solid solutions have been studied by computer simulation techniques using atomistic models Surface energies, Ce4+/Ce3+ reduction energies, and penetration profiles of oxygen vacancy formation were calculated.