DFT Study of H2 Combustion on αAl2O3 Supported Pt Clusters
نویسندگان
چکیده
Based on Density Functional Theory – Generalized Gradient Approximation calculations (DFT-GGA), we provide a theoretical model for the H2 combustion on Al2O3 supported catalytically active Pt nanoclusters. In a previous paper (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 paper, 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 hydrogen combustion on alumina surfaces.
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