Annuaire
Pr. P. Hu
School of Chemistry and Chemical Engineering
Queen’s University Belfast, UK
| Quand ? |
30/04/2014 à 10:30 |
|---|---|
| Où ? |
Salle des thèses |
| Contact |
C. Michel |
What Can We Learn from DFT Calculations in Heterogeneous Catalysis?
It is well known that there have been great advances made in understanding heterogeneous catalysis from DFT calculations in the last twenty years or so. In this talk, firstly I will briefly mention some of our contributions in the field. Then, I will discuss the activity of catalysts to identify some key properties for catalytic reactions. Lastly, I will use two examples to illustrate how density functional theory calculations can help us to design new catalysts.