DFT Study of H2 Combustion on alphaAl2O3 Supported Pt Clusters

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.

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Document Details

Document Type
Technical Report
Publication Date
Nov 01, 2008
Accession Number
ADA491362

Entities

People

  • D. G. Vlachos
  • Jan Andzelm
  • Jennifer Synowczynski

Organizations

  • United States Army Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Adsorption
  • Atoms
  • Chemical Compounds
  • Chemistry
  • Combustion
  • Density Functional Theory
  • Dissociation
  • Exothermic Reactions
  • Hydrogen
  • Materials
  • Metals
  • Military Research
  • Molecular Dynamics
  • Nanoparticles
  • Oxides
  • Particles
  • Spin States

Readers

  • Electrochemical Engineering/ Fuel Cell Technologies
  • Wave Propagation and Nonlinear Chaotic Dynamics.