Seminar by Prof. Michele Parrinello

Italian Institute of Technology, Genoa (Italy)

The Physics of Catalysis

The development of efficient catalysts plays an important role in the transition to a green economy. In this respect, suffice it to mention the need to devise an energy-efficient production of hydrogen or an economical and environment friendly sequestration process. However, the large-scale production of chemicals often takes place under extreme conditions of temperature and pressure, so extreme in fact that both simulations and experiment are difficult or impossible. This challenges the conventional picture of catalysis in which a special static configuration of atoms is responsible for the catalytic activity. Based on state-of-the-art simulations that take advantage of machine learning methodologies, we put forward a different picture. Namely, we associate the catalytic activity with a change in the physical state of the interface. Such a change can be induced for instance by the temperature or by the reactants themselves. We exemplify this behavior in the catalysis of ammonia by iron surfaces. The design of such a catalytic competent interfacial steady state is suggested as a strategy for designing new, efficient and stable catalysts.