Theoretical Studies of Catalysis on Supported Metal Clusters

Abstract

The project personnel have performed a number of density functional calculations aimed at understanding why small Au clusters are catalytically active and why small Ag clusters have different catalytic chemistry than large ones. In addition they used advanced quantum chemistry method to test whether density functional theory is capable of providing accurate results for adsorption of oxygen, hydrogen, and propene on gold clusters. Finally they developed new methods for solving problems in quantum mechanics by using a basis set that is as efficient as plane waves (i.e. Fourier transforms) but does not automatically impose periodic boundary conditions.

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Document Details

Document Type
Technical Report
Publication Date
Dec 20, 2005
Accession Number
ADA442760

Entities

People

  • Horia Metiu

Organizations

  • University of California, Santa Barbara

Tags

Communities of Interest

  • Air Platforms
  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Adsorption
  • Boundaries
  • Catalysis
  • Catalytic Oxidation
  • Chebyshev Polynomials
  • Chemistry
  • Density Functional Theory
  • Kinetics
  • Mechanics
  • Physical Chemistry
  • Physics
  • Plane Waves
  • Quantum Chemistry
  • Quantum Mechanics
  • Scattering
  • Three Dimensional
  • Waves

Readers

  • Approximation Theory.
  • Electrochemical Engineering/ Fuel Cell Technologies
  • Quantum Chemistry

Technology Areas

  • Quantum Computing