Ceria (CeO2) is the most significant of the oxides of rare-earth elements in industrial catalysis with its reducibility being essential to its functionality in catalytic applications. The complexity of real (powder) catalysts hinders the fundamental understanding of how they work. Specifically, the role of ceria in the catalytic activity of ceria-based systems is still not fully understood. To elucidate it, well-defined ceria-based model catalysts are prepared experimentally or created theoretically and studied. In this talk, the emphasis is put on theoretical studies and special attention is given to the reduction of ceria surfaces [1] and the effects of ceria on the activity and selectivity of CeO2(111) [2] and Ni/CeO2(111) [3] as model catalysts for partial alkyne hydrogenation (C2H2 + H2 → C2H4) and hydrogen production in the water-gas shift reaction (CO+ H2O→ H2 + CO2), respectively. 1. M. V. Ganduglia-Pirovano, J. L. F. Da Silva, and J. Sauer, Phys. Rev. Lett. 102, 026101 (2009); J.-F. Jerratsch, X. Shao, N. Nilius, H.-J. Freund, C. Popa, M. V. Ganduglia-Pirovano, A. M. Burow, and J. Sauer, Phys. Rev. Lett. 106, 246801 (2011); G. E. Murgida and M. V. Ganduglia-Pirovano, Phys. Rev. Lett. 110, 246101 (2013). 2. J. Carrasco, G. Vilé, D. Fernández-Torre, R. Pérez, J. Pérez-Ramírez, and M. V. Ganduglia-Pirovano, J. Phys. Chem. C 118, 5352 (2014), Cover Article; D. Fernández-Torre, J. Carrasco, M. V. Ganduglia-Pirovano, and R. Pérez, J. Chem. Phys. 141, 014703 (2014). 3. J. Carrasco, L. Barrio, P. Liu, J. A. Rodriguez, and M. V. Ganduglia-Pirovano, J. Phys. Chem. C 117, 8241 (2013); J. Carrasco, D. López-Durán, Z. Liu, T. Duchon, J. Evans, S. D. Senanayake, E. J. Crumlin, V. Matolín, J. A. Rodríguez, M. V. Ganduglia-Pirovano, Angew. Chem. Int. Ed. 54, 3917–3921 (2015).

Surface chemistry and catalysis of cerium oxide-based systems: Theoretical and experimental model catalysts

251st National Meeting (2016)

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