Accurate modeling of the dynamics of dissociative chemisorption on metal surfaces
Fundamental understanding of molecular reactions on metal surfaces is important for improving heterogeneous catalysis.
- Gerrits, N.
- 23 September 2021
- Thesis in Leiden Repository
Fundamental understanding of molecular reactions on metal surfaces is important for improving heterogeneous catalysis. Therefore, the reaction of small molecules on well-defined metal surfaces is investigated with state-of-the-art DFT calculations. Efforts are made to improve the agreement between experiment and theory by employing density functionals belonging to a higher level of theory than typically used. Furthermore, molecular dynamics are performed both with ab initio calculations and precomputed potential energy surfaces to investigate reaction mechanisms. This way dynamical aspects of reaction mechanisms can be investigated, e.g., the effect of rovibrational excitation of a molecule on the reaction probability and mechanism.