Designer catalyst by design

Jens Nørskov of the Technical University of Denmark (DTU) and specialist firm Haldor Topsøe used quantum theory to calculate the performance of a wide range of catalysts for use in everything from vehicle exhaust clean-up to the future production of hydrogen. They found they could test the properties of virtual nano-particulate catalysts in a host of physical and chemical experiments without having to resort to making the materials or carrying out physical experiments. The in silico approach to testing could cut the cost of developing new catalysts for many applications not only by allowing the chemistry to be fine-tuned before the catalyst is synthesized but also by pointing out technological dead-ends.