The dynamic challenge in hydrogen carrier catalysts

Chemical transformations are used throughout our society and are key in the development of sustainable energy systems. Catalytic techniques are crucial in the synthesis of chemicals, production of energy carriers and control of emissions.

The project will address the grand challenge of structural dynamics in heterogeneous catalysis while developing novel routes for synthesis of sustainable energy carriers.

The aim is to develop a unique multiscale computational platform where catalyst activity and selectivity are predicted from first-principles electronic structure theory.

The effort extends the traditional reductionism and creates a new state-of-the-art by embracing the complexity of structural dynamics and phase transformations.

The project will target the time-scale issue in present reaction kinetics and develop a method allowing for structure and phase transformations.

The developed methodology is generic and will be used to explore reactions that are crucial for sustainable energy systems including CO2 hydrogenation, liquid organic hydrogen carriers and NH3 synthesis.