DFT Study of H2 Combustion on aAl2O3 Supported Pt Clusters

Report No. ARL-TR-4643
Authors: Jennifer Synowczynski, Jan W. Andzelm, and D. G. Vlachos
Date/Pages: November 2008; 22 pages
Abstract: Based on Density Functional Theory - Generalized Gradient Approximation (DFT-GGA) calculations, we provide a theoretical model for the hydrogen (H2) combustion on alumina oxide (Al2O3) supported catalytically active platinum (Pt) nanoclusters. In a previous report (Synowczynski, 2008), we identified several adsorption and dissociation processes that occur on the Al2O3 support and demonstrated that products from these reactions can migrate along the Al2O3 surface. In this report, we build on this model to show how these products influence catalytic activity at the Pt particle. We also identify new reactant structures that are unique to the Pt/Al2O3 interface. These processes are key to understanding the "inverse spillover effect" and the influence of the Pt/Al2O3 interface during H2combustion on Al2O3 surfaces.
Distribution: Approved for public release
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Last Update / Reviewed: November 1, 2008