Mononuclear Pt0, Pt2+, and Pt4+ species were modelled in various positions on (111) and (100) facets of a Ce21O42 nanoparticle. The calculations were performed with DFT+U approach using periodic boundary conditions. Thermodynamic model was employed in order to calculate which types of Ce21O42-related species will dominate at certain conditions (T and p(O2)). In agreement with the experimental results, formation of oxygen vacancies starts according to our models at T > 1600 K. Presence of mononuclear Pt hinders O vacancy formation. When Pt is adsorbed on the Ce21O42, the process starts at least at one order of magnitude lower p(O2) than without Pt.The reactivity of different platinum species was tested with respect to adsorption of CO. As a general trend, we found that the binding energy of CO decreases with increasing the oxidation state of Pt. The CO2formation on such species was also found to be rather favorable process.Acknowledgements. The financial support by Bulgarian Science Fund (DCVP 02/1) is gratefully acknowledged. The authors are grateful for the support from the European Commission (FP7 projects BeyondEverest and ChipCAT 310191), Spanish MINECO (grant CTQ2012-34969), COST Action CM1104, and the Bulgarian Supercomputer Center for provided computational resources and assistance.

CO adsorption on mononuclear platinum species supported on nanoparticulate ceria

248th National Meeting (2014)

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