Materials Design of Core Shell Nanostructure Catalysts and New Quantum Monte Carlo Methods, with Application to Combustion

Abstract

During the current grant period, we completed projects designed to understand the surface chemistry of polar oxides. We showed how oxide dipoles change bare and supported-metal chemistry, imparting charge to "switchable nanocatalysts". We showed how changing gaseous conditions above oxides can change the bulk and surface structure, controlling surface chemistry. We also investigated how doping oxides changes their catalytic and light absorption properties. We demonstrated that metal cations can be incorporated accompanied by vacancies, leading to recycling of catalytic metals as " intelligent catalysts". We showed that this effect enhances catalysis and improves visible light absorption for possible solar applications.

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Document Details

Document Type
Technical Report
Publication Date
Feb 15, 2006
Accession Number
AD1026375

Entities

People

  • Andrew M Rappe

Tags

Communities of Interest

  • Advanced Electronics
  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Catalysis
  • Chemical Reaction Properties
  • Chemical Reactions
  • Chemical Synthesis
  • Chemistry
  • Combustion
  • First Principles Calculations
  • Materials Laboratories
  • Materials Science
  • Materials Testing
  • Metallic Nanoparticles
  • Molecular Dynamics
  • Nanoparticles
  • Nanostructures
  • Spectra
  • Surface Chemistry
  • Surface Plasmon Resonance

Readers

  • Combustion science or combustion engineering.
  • Materials Science and Engineering.
  • Nanoscale Plasmonic Nanotechnology

Technology Areas

  • Microelectronics
  • Quantum Computing