Course content

The course will be given every second year, next time spring 2026. The course gives an overview on the methods for building microkinetic model, collecting or theoretically estimating rate constant, and microkinetic simulation. Focus will also on the microkinetic analysis of reaction systems at the atomic level. A project work of microkinetic modeling of a selected reaction system will be included in the course.

Learning outcome

Knowledge: The students should know about modern theories relevant to kinetics of heterogeneously catalyzed reactions. The knowledge should be targeted towards combining computational chemistry, surface science, kinetic and mechanistic study of selected reactions in the microkinetic modelling and analysis. Skills: The students should be able to find and choose relevant reaction mechanisms of selected reactions. They should be able to predict and calibrate the kinetic constants of elementary steps. Based on the microkinetic modelling, they are able to analyze the rate determining steps and reduce the microkinetic model to simple kinetic models. Finally, they should be able to present and discuss the microkinetic analysis of the reactions within an audience of researchers. General competence: The students are able to assess reaction mechanisms, model and simulate the kinetic behaviour of heterogeneous catalytic reactions.

Learning methods and activities

Seminars + project

Recommended previous knowledge

TKP4155 Reaction kinetics and catalysis.

Course materials

Course materials: James A. Dumesic, Dale F. Rudd, Luis M. Aparicio, James E. Rekoske, Andres A. Trenino, The microkinetics of heterogeneous catalysis. ACS professional Reference Book, Washington, DC 1993. Selected papers

Credit reductions