Catalyst Design

Catalysts enable more efficient and selective chemical synthesis by controlling chemical reaction pathways. They underpin the processing of oil into specialty chemicals and the manufacture of many everyday chemical products and pharmaceuticals. They also enable technology such as fuel cells and catalytic converters and thus play a key role in preserving the environment. Improving the overall efficiency of existing catalysts – their activity, selectivity and stability – is therefore an active area of research. Even marginal improvements in catalytic activity can net tens or hundreds of millions of dollars in savings through reduced energy consumption.

In silico techniques can provide unique insight into these interactions and significantly accelerate catalyst design and optimization.