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Grain boundaries (GBs) can be used as traps for solute atoms and defects, andthe interaction between segregants and GBs is crucial for understanding theproperties of nanocrystalline materials. In this study, we have systematicallyinvestigated the tendency of Pt to segregate as well as the interaction betweenPt and oxygen vacancies at the sigma 3/(111) GB of ceria (CeO2). The Pt atomhas a stronger tendency to segregate to the sigma 3/(111) GB than to the (111)and (110) free-standing surfaces, but the tendency is weaker than to the (100)free-standing surface. Mechanic contributions (lattice distortion) play adominant role in the strong tendency of Pt to segregate. At thePt-segregated-GB (Pt@GB), oxygen vacancies prefer to form spontaneously near Ptin the GB region. However, at the pristine GB (no Pt and no vacancies), oxygenvacancies form only under O-poor conditions. Thus, Pt segregation to the GBpromotes the formation of oxygen vacancies, and their strong interactionsenhance the interfacial cohesion. We propose that GBs fabricated close to thesurfaces of nanocrystalline ceria can trap Pt from the bulk or other types ofsurface, resulting in the suppression of the accumulation of Pt on the surfaceunder redox reactions, especially under O-poor conditions.

A DFT+U study of the segregation of Pt to the CeO$_{2-x}$ $\Sigma3[1\bar10]/(111)$ grain boundary