Do we really understand catalysis?

Colloquia

Speaker

Michele Parrinello
Istituto Italiano di Tecnologia

When

2024/09/26
16:00

Place

DIPC Josebe-Olarra Lecture Hall

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The transition to a green economy depends critically on the development of efficient catalysts that could help for instance sequestrating CO2 or producing H2. To reach this goal a detailed understanding of the catalytic mechanism would be of great value. Unfortunately, most industrial catalysis takes place at temperatures and pressures, so high in fact, that both experimental and theoretical investigations are challenging. Current theories cannot explain the extreme durability and stability of industrial catalysts under these conditions. In our view the root of this difficulty lies on a static view of the catalytic process in which the catalyst is only seen as a static platform for reaction. We argue instead that industrial catalysts are dynamical entities that, under reaction conditions evolve forming ever changing reactive sites under the combined action of temperature and reagents. Recent technical development, driven by machine learning methodologies, allow realistic and accurate atomistic simulations to be performed. These simulations validates a complex dynamical picture, in which catalysts are better described as functional materials. Our results illuminate the fact that catalysis is an exciting field of research in which material science, chemistry and statistical mechanics come together.