Understanding catalysts offers more efficient and sustainable alternatives
Chemist Eveline Tiekink's research focused on understanding the fundamental principles behind catalysis with the aim of designing more sustainable catalysts. How does this molecular system catalyse this reaction?
Using quantum chemical calculations and density functional theory (DFT), the physical factors that determine the activity and selectivity of various (alternative) catalysts were investigated. Various catalysts were considered: Lewis acids, (Lewis) bases, metallylenes, and iron complexes, which represent an environmentally friendly alternative to catalysts based on scarce metals.
Tiekink has identified the physical factors that determine the catalytic activity and selectivity of various catalysts. These physical factors determine catalysis:
- Synchronousness: how the reaction proceeds. For example, if two bonds are formed, these bonds can be formed simultaneously (synchronously) or one after the other (asynchronously.
- Electrostatic interactions: the attraction between the atomic nucleus (positive charge) and the electron density (negative charge). Positive and negative charges attract each other. Conversely, like charges repel each other, such as the nuclei or electrons of two atoms.
- Pauli repulsion: the repulsion between two electrons (derived from quantum mechanics).
- Orbital interactions
More efficient and sustainable catalysts
These insights not only explain how catalysts work but also offer starting points for the rational design of more efficient and sustainable catalysts. For example, research into metallylenes is a new field, not yet widely used. By developing better, more sustainable catalysts, pharmaceuticals can be produced much more cheaply, flavours and fragrances can be produced more efficiently, and agricultural products can be made more sustainably.
More information on the thesis
