Modifying ceria (111) with a TiO2 nanocluster for enhanced reactivity

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Nolan, Michael
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Modification of ceria catalysts is of great interest for oxidation reactions such as oxidative dehydrogenation of alcohols. Improving the reactivity of ceria based catalysts for these reactions means that they can be run at lower temperatures and density functional theory (DFT) simulations of new structures and compositions are proving valuable in the development of these catalysts. In this paper, we have used DFT+U (DFT corrected for on-site Coulomb interactions) to examine the reactivity of a novel modification of ceria, namely, modifying with TiO2, using the example of a Ti2O4 species adsorbed on the ceria (111) surface. The oxygen vacancy formation energy in the Ti2O4–CeO2 system is significantly reduced over the bare ceria surfaces, which together with previous work on ceria-titania indicates that the presence of the interface favours oxygen vacancy formation. The energy gain upon hydrogenation of the catalyst, which is the rate determining step in oxidative dehydrogenation, further points to the improved oxidation power of this catalyst structure.
Adsorption , Vacancies , Nanoparticles , Surface oxidation , Density functional theory , Augmented-wave method , Gas shift reaction , Mixed-metal oxide , Oxidative dehydrogenation , Catalytic activity , Co oxidation , Platinum nanoparticles , CeO2(111) surface , Storage capacity
Nolan, M. (2013) 'Modifying ceria (111) with a TiO2 nanocluster for enhanced reactivity', The Journal of Chemical Physics, 139(18), 184710 (7pp). doi: 10.1063/1.4829758
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© 2013 AIP Publishing LLC. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in Journal of Chemical Physics 2013 139:182 and may be found at