Focus Area Definition
This area addresses both the acceleration of catalyst discovery/optimisation and the improvement in catalyst performance (selectivity, turnover rates and numbers) by knowledge-based approaches combining data gathering.mining, experimental determination of mechanism, and theoretical approaches. In the early phases, this will deliver predictability and robustness to catalytic processes, but longer term will move towards predictive science, with an ultimate goal being the ability to design a priori novel and selective catalyst species for specific transformations. There are clear links to the requirements outlines in the focus area Rapid Reaction Analysis and the goal of establishing a National Centre for the Study of Reactions.
Challenges and Goals
The major challenges were defined as (click to read more about each individual challenge):
- Rapid(self)-optimisation of reactions
- Full elucidation of catalytic mechanisms
- Theoretical chemistry: through understanding to prediction
The challenges, current state-of-the-art, goals and pathways to achieving these goals are summarised in the roadmap below.
Which disciplines are needed – Opportunity for new research communities
Problems in this area should be addressed by expertise from existing and adjacent fields including:
- Physical characterisation of catalyst species (for heterogeneous catalysis – surface scientists; for homogeneous catalysis – can we learn from the extraordinary advances made in for example structural enzymology?; for both – experts in spectroscopy will be essential, including specialists in real time characterisation of complex, multiple component and paramagnetic systems)
- Theoretical characterisation of catalyst species/cycles/rates (especially moving from closed shell to open shell calculations)
- Analysis of complex parallel kinetic data (possibly by systems based approaches – for example by analogy with multiple parallel interdependent pathways in atmospheric chemistry)