A new theory developed by scientists at the University of California, Berkeley, provides a fundamental understanding of how strain can improve the catalytic activity of materials. The theory, published in the journal Science Advances, could help researchers design new catalysts for a variety of chemical reactions, including those involved in the production of fuels and pharmaceuticals.

Catalysts are materials that speed up chemical reactions without being consumed in the process. They are essential for a wide range of industrial processes, including the production of gasoline, plastics, and fertilizers. However, many catalysts are expensive and inefficient, and they can also produce harmful byproducts.

One way to improve the performance of catalysts is to strain them. This can be done by applying pressure, stretching, or twisting the material. Strained catalysts have been shown to be more active and selective than unstrained catalysts, but it has not been clear why.

The new theory developed by Berkeley scientists provides a fundamental explanation for the enhanced catalytic activity of strained materials. The theory shows that strain changes the electronic structure of the catalyst, making it more reactive. This increased reactivity allows the catalyst to speed up chemical reactions more effectively.

The theory could help researchers design new catalysts for a variety of chemical reactions. By understanding how strain affects catalytic activity, researchers can tailor the properties of catalysts to achieve the desired results. This could lead to the development of more efficient and environmentally friendly catalysts for a wide range of industrial processes.

"Our theory provides a new way of thinking about catalysis," said study lead author Dr. Jeffrey Greeley. "It shows that strain is not just a way to improve the performance of existing catalysts, but it is also a way to design new catalysts with unprecedented activity and selectivity."

The theory is based on density functional theory (DFT), a widely used method for studying the electronic structure of materials. DFT calculations were performed on a variety of strained and unstrained catalysts, and the results showed that strain significantly changed the electronic structure of the materials. These changes in electronic structure were then linked to the enhanced catalytic activity of strained materials.

The study was funded by the U.S. Department of Energy, Office of Basic Energy Sciences.