A catalyst may promote multiple chemical transformations. The effect of a catalyst can be varied due to the presence of other substances (ligands) which can act as inhibitors by reducing the catalytic activity or promoters which increases the activity. It is the ability of adding these ligands to catalysts to fine tune their activity that expands the scope of catalysis to provide selective solutions to a wide range of chemistries.
Principal Component Analysis (PCA) can be used to select small diverse sets of ligands to fine tune the catalyst activity against the required responses such as conversion, selectivity and impurity formation, and thus allowing the informed selection of the best ligand and catalyst for a given reaction. The optimal selection is achieved by combining PCA with DoE to assess all the likely important reaction parameters early in the development process.
The development of any catalytic reaction is achieved by:
- A detailed understanding of catalytic reaction mechanisms and process development.
- An understanding of the source and fate of impurities.
- Applying our expertise in homogeneous catalysis.
- The careful selection of materials and the appropriate DoE to include suitable catalysts, solvents and other important parameters for a given reaction.
- Development of a reliable and robust method to remove and recover spent catalyst.
Any of the reaction parameters can be investigated to meet the ultimate design requirements of the client. This may include:
- Catalyst performance, such as selectivity and robustness.
- Freedom to operate.
- Optimising a process for specific equipment.
- Maximising conversion.
- Controlling impurity formation.
- Solvent selection.