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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 decreasing particle size suggests the existence of a structure-activity relationship in this process, and points to a preferential activation of cyclohexane at defective corner or edge...
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 4eV, in order to determine the influence of the U value on the trends observed in selected properties describing such interactions. CO adsorption at low coordinated Ce4+ Lewis acid centers, water adsorption...
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