Regensburg 2007 – scientific programme

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PV: Plenarvorträge

PV XVI

PV XVI: Plenary Talk

Friday, March 30, 2007, 09:15–10:00, H1

Catalysis from first principles — •Jens K. Nørskov — Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark

Electronic structure methods based on density functional theory have reached a level of sophistication where they can be used to describe complete catalytic reactions on transition metal surfaces. This gives an unprecedented insight into these processes and it allows us to extract knowledge about the catalyst properties determining its activity. The ammonia synthesis is used to exemplify the approach. It will be shown that we can now predict relative catalytic activities of different materials and discussed how we can use this to develop concepts helping the design of new alloy catalysts. The generality of the approach is illustrated by including a number of other catalytic reactions into a universal property-activity scheme, which identifies the surface properties that determine the catalytic activity for a whole class of reactions.