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Listar por palabra clave "Acid-base"

Mostrando ítems 1-2 de 2

A heterogeneous mechanism for the catalytic decomposition of hydroperoxides and oxidation of alkanes over CeO2 nanoparticles: A combined theoretical and experimental study

López Auséns, Javier Tirso; Boronat Zaragoza, Mercedes; Concepción Heydorn, Patricia; Chouzier, Sandra; Mastroianni, Sergio; Corma Canós, Avelino (Elsevier, 2016)

[EN] A nanoparticulate CeO2 catalyst is presented that is able to oxidize cyclohexane to K/A-oil (a mixture of cyclohexanone and cyclohexanol) using hydroperoxides as oxidizing species. The improvement in selectivity with ...
The acid-base and redox reactivity of CeO2 nanoparticles: Influence of the Hubbard U term in DFT plus U studies

Boronat Zaragoza, Mercedes; López Auséns, Javier Tirso; Corma Canós, Avelino (Elsevier, 2016)

[EN] The interaction of small molecules with acid-base and redox centers in small Ce21O42 nanoparticles has been theoretically investigated using the DFT + U approach with the PW91 functional and U = 0.2 and 4 eV, in order ...

Mostrando ítems 1-2 de 2