Electronic structure and reactivity

  • Nørskov, Jens Kehlet (Project Manager)
  • Jacobsen, Karsten Wedel (Project Participant)
  • Stoltze, Per (Project Participant)
  • Byskov, Line Sjolte (Project Participant)
  • Rod, Thomas Holm (Project Participant)
  • Mavrikakis, Manos (Project Participant)
  • Bengaard, Hanne Skov (Project Participant)
  • Logadóttir, Áshildur (Project Participant)
  • Bollinger, Mikkel (Project Participant)
  • Besenbacher, Flemming (Project Participant)
  • Stensgaard, Ivan (Project Participant)
  • Laegsgaard, Erik (Project Participant)
  • Clausen, Bjerne S. (Project Participant)
  • Pirovano, Veronica (Project Participant)

Project Details

Description

The project aims at developing models of adsorption and reaction at surfaces. The basis is detailed self-consistent calculations using density functional theory with a non-local desorption of exchange and correlation. Models based on the effective medium theory and the Newns-Andersen model are developed to identify the important parameters determining the reactivity of a given system. The theoretical work is closely coupled to experiments on model systems and in industry.
The systems studied include clean metals, alloys, transition metal sulfides, and models of enzymes.
StatusActive
Effective start/end date01/09/1993 → …