The active part of many industrial catalysts is metallic nanoparticles in the size range from one to ten nanometers. This is a size range that has always been difficult to treat theoretically, as the particles are too big to be treated with usual simulation methods based on numerical quantum mechanics (DFT), but too small to be treated with continuum methods that ignore details at the atomic scale.
In this lecture Professor Jakob Schiøtz will present some of the theoretical methods that can be applied to these kind of problems and for which DTU Physics is recognized worldwide. In particular, you will learn how molecular dynamics and other more approximate simulation methods can be coupled with DFT calculations to address the problem of predicting shape and functionality of nanoparticles. Also you will hear how simulations can be used to interpret experimental data, and to predict new catalysts.
An example of this interplay between theory and experiment is a recent discovery at DTU Physics of a new class of alloys for the oxidation reduction reaction, which is critical for the performance of fuel cells. The discovered platinum alloys are five to ten times more reactive than the alloy that is currently used the most.
The event is part of the series of alumni events at DTU Physics on the research at the department and its importance for society.
Read more about the research at DTU Physics