Danish researchers have come up with a virtual model for catalyst research that could do away with the need for large, expensive screening experiments.
The work, published in Science (28 January), suggests that quantum theory can be used to calculate the performance of catalysts with computer models, potentially hastening and simplifying the development of novel catalysts with applications as diverse as chemicals production and the development of catalytic converters to clean up car exhausts.
Researchers from the Technical University of Denmark (DTU) and company Haldor Topsoe have developed new theoretic approaches based on quantum physics, enabling them to predict the catalytic activity of any catalyst.
Their study used a technique called density functional theory to predict the rate of ammonia synthesis over a nanoparticle ruthenium catalyst, and then see how close these predictions were to the actual experimental results. The theoretical model was close enough to suggest that, with refining, the technique could indeed lead to computer-based methods of use in the search for catalysts.
"This research is a perfect example of how in the field of nano-technology the gap between basic research and industrial production is very short indeed." said the principal investigator in the study, Professor Jens Norskov.
Catalysis forms the basis of more than 20 per cent of the world's industrial production, as well as a whole range of technologies that work towards creating a safer environment. The technique will be of interest to the pharmachem industry, but at present the researchers are focusing on other projects, namely finding catalysts that can improve the production of hydrogen and fuel cells for greener, cleaner engines.
At present, there are still only a few chiral catalysis processes used by the pharmaceutical industry, although the number is growing all the time. A study conducted a couple of years ago that found less than 20 processes in use, but another 30 or so in the research pipeline. One issue is that few catalysts remain as effective when scaled up from bench to commercial scale. However, there is a clear unmet need for novel catalysts in the pharma sector: to increase yields, reduce costs and deliver more environmentally friendly reactions.