Achieving sustainability is possibly the greatest global challenge of the 21st Century; and developments in catalytic science will be crucial in meeting this challenge. This talk will explore how a powerful combination of computational and experimental techniques is providing detailed structural and mechanistic insight into a range of catalytic processes of key importance for the development of sustainable chemicals and fuels. Our discussion will concentrate on the following systems:

1. The mechanisms of CO and CO2 conversion into methanol over copper and zinc oxide supported copper catalysts.

2. The catalytic chemistry of methanol to gasoline conversion in microporous catalysts.

3. The dynamics of adsorbed molecules in zeolite catalysts.

4. Catalytic ammonia synthesis and the development of new catalytic technologies

We will highlight the role of computational modeling but also show how modeling can be used synergistically with experimental techniques.