Combining calculated and experimental data we suggest a partial re-assignment of the vibrational bands in the complex IR spectra of ubiquitous surface carbonate and formate species formed on cerium dioxide.1 The proposed re-assignment opens a way for the straightforward and reliable detection of the surface species on ceria using vibrational spectroscopy. This appears to be an essential advancement in the analysis of the reactivity of ceria, a key material for the current and emerging technologies and mechanisms of the rich variety of surface processes on it. In addition, the interaction of CO with platinum species on ceria2 was modeled. The computational modeling is based on density functional calculations with periodic boundary conditions using nanostructured ceria support.1. Vayssilov, G. N.; Mihaylov, M.; Petkov, P. St.; Hadjiivanov, K. I.; Aleksandrov, H. A.; Neyman K. M. J. Phys. Chem. C 2011  , dx.doi.org/10.1021/jp208050a.2. Vayssilov, G. N.; Lykhach, Y.; Migani, A.; Staudt, T.; Petrova, G. P.; Tsud, N.; Sk�la, T.; Bruix, A.; Illas, F.; Prince, K. C.; Matol�n, V.; Neyman, K. M.; Libuda. J. Nature Mater. 2011  , 10, 310.

Structure and spectral features of adsorbed species on nanostructured ceria catalysts

243rd National Meeting (2012)

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