COMPUTATIONAL DESIGN OF MATERIALS FOR CHEMICAL TRANSFORMATIONS

by Aleksandra Vojvodic (University of Pennsylvania)

Monday 28 Nov 2016, 10:00 → 11:00 Europe/Stockholm

FA31

Fueling the planet with energy, chemicals and food are central challenges of the 21st century. The importance of catalysis in these areas is crucial. In our chemical
industry today, the majority of all materials we see in our everyday life have seen at one point or another a catalyst of which most are heterogeneous catalysts. In this talk, I will demonstrate how a quantitative theory of heterogeneous catalysis is able to make predictions of catalyst materials through a careful analysis of the surface chemistry at the atomic scale level enabled by access to advanced computational approaches. I will then show how such a theoretical framework can help in understanding the limitations of catalyst performance. Finally, I will present possible strategies to overcome these limitations as this is a necessity if we want to make major breakthroughs in the design of better performing catalysts and materials for important energy and chemical transformations.