Interfaces of oxides and metal nanoparticles have shown extensive potential for accelerating various catalytic processes, via direct participation1-3 or the strong metal-support interaction (SMSI).4 To tune the catalytic activity and selectivity, rational control of interfacial structures has been a long standing goal in catalysis, in particular for powder supports used in practical catalysts. Motivated by a recent experimental study,5 we demonstrate a �bottom-up� approach to understand the epitaxial growth of the ceria nanoparticles on Anatase (A)-titania powders based on density functional theory (DFT) calculations. According to our results, the selective growth of ceria nanoparticles on the (112) facet of anatase is enabled by flexibility in the oxygen layer on that facet. The delicate balance in the CeO2-CeO2 interaction energy, surface energy of CeO2 facets, and the TiO2-CeO2 interface formation energy controls the epitaxial growth of 3D nanoparticles. We then extend the study to show that added Pt atoms preferentially nucleate at the TiO2-CeO2 interface allowing them to potentially participate in the catalysis at the Pt-CeO2-TiO2 multi-phase interface. Our results pave the way towards the rational design of practically relevant nanomaterials with enhanced stability and functionality. *Present address: Department of Nanomaterials Engineering, Chungnam National University,99-Daehak-ro, Yuseong-gu, Daejeon, Korea 1.          Cargnello, M.; Doan-Nguyen, V. V. T.; Gordon, T. R.; Diaz, R. E.; Stach, E. A.; Gorte, R. J.; Fornasiero, P.; Murray, C. B., Control of Metal Nanocrystal Size Reveals Metal-Support Interface Role for Ceria Catalysts. Science 2013,  341 (6147), 771-7732.          Green, I. X.; Tang, W.; Neurock, M.; Yates, J. T., Spectroscopic Observation of Dual Catalytic Sites During Oxidation of CO on a Au/TiO2 Catalyst. Science 2011,  333 (6043), 736-739;3.          Rodriguez, J. A.; Ma, S.; Liu, P.; Hrbek, J.; Evans, J.; P�rez, M., Water-gas shift Reaction on inverse CeOx/Au(111) and TiOx/Au(111) catalysts: Active role of oxide nanoparticles. Science 2007,  318, 1757-17604.          Campbell, C. T., Catalyst-support interactions: Electronic perturbations. Nat. Chem.2012,  4 (8), 597-5985.          Johnston-Peck, A. C.; Senanayake, S. D.; Plata, J. J.; Kundu, S.; Xu, W.; Barrio, L.; Graciani, J.; Sanz, J. F.; Navarro, R. M.; Fierro, J. L. G.; Stach, E. A.; Rodriguez, J. A., Nature of the Mixed-Oxide Interface in Ceria�Titania Catalysts: Clusters, Chains, and Nanoparticles. J. Phys. Chem. C 2013,  117 (28), 14463-14471. Work supported by Brookhaven Science Associates, LLC under Contract No. DE-AC02-98CH10886 with the U.S. Department of Energy.

Interface controlled growth of ceria nanoarrays on anatase titania powder

248th National Meeting (2014)

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