Computational Heterogeneous Catalysis in an Innovation Context: Cases of Platinum-based and Zeolite Catalysts
by Prof., Celine Chizallet
Heterogeneous catalysts are key players in the current energy transition. The structure of their active sites and the mechanisms they catalyze remain the subject of intense debate. Atomic-scale calculations can help decipher these aspects when combined with relevant characterization techniques and kinetic measurements. In this talk, I will illustrate recent insights gained from density functional theory calculations into the behavior of protonic zeolite catalysts and of platinum-based catalysts supported on γ-alumina. Comparing computed infrared and NMR signatures with experimental data allows the structure of surface sites to be defined more precisely. Ab initio molecular dynamics, accelerated by machine-learning interatomic potentials, opens the way to understanding the mechanisms of reactions such as alcohol dehydration and cycloalkane dehydrogenation.
