Berlin 2008 – scientific programme
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O: Fachverband Oberflächenphysik
O 69: Symposium: Size-Selected Clusters at Surfaces III
O 69.2: Talk
Thursday, February 28, 2008, 14:15–14:30, MA 042
Density functional modeling of supported clusters: on the road to an understanding of nanoscale catalysis — •Michael Moseler1,2 and Bernd Huber2 — 1Fraunhofer Institute for Mechanics of Materials IWM, Wöhlerstr. 11, 79108 Freiburg — 2Freiburg Materials Research Center, Stefan-Meier-Str. 21, 79104 Freiburg
Understanding and predicting heterogeneous catalysis remains one of the main motivations underlying the science of supported nano-cluster. Surface science experiments provide important insights into nano-particles catalysed reactions [1]. Often however, this progress is only achieved in combination with quantum-chemical atomistic simulations. Here we show how density functional theory can be used to understand experimental size evolutionary patterns in the activity of metal-oxide supported Pd clusters [2,3]. We provide theoretical as well as experimental evidence that the reaction of supported Pd clusters with molecular oxygen results in the formation of nano-oxides which are in epitaxy with the ceramic support. These oxides serve as a Mars-van-Krevelen oxygen reservoir and therefore play an important role in the catalyzed combustion of carbon monoxide.
[1] U.Heiz, E.L.Bullock, Mater. Chem. 14, 564 (2004)
[2] B.Huber, P.Koskinen, H.Häkkinen, M.Moseler, Nature Materials 5, 44 (2006)
[3] B.Huber, M.Moseler, Eur. Phys. J. D online-First (2007)