Computational design of nano-catalyst for electrochemical synthesis of energy carriers

Research question

We will develop and apply a computational framework to explore electrocatalytic synthesis of important energy carriers and stock chemicals. The project will target the complexity of reactions at the solid/liquid/gas interface over nano-catalysts by applying a multiscale approach where the catalytic activity and selectivity are evaluated from first-principles calculations. The work will focus on electrochemical CO₂ reduction to methanol and N₂ reduction to ammonia over metal nanoparticles.

Sustainability aspects

The societal transformation to sustainable energy systems is an urgent and global challenge. The use of fossil energy sources should be phased-out and the energy efficiency of existing processes should increase. Sustainable energy systems are based on solar, wind and hydropower, and possibilities for energy storage is required to balance the intermittent nature of these energy sources. The most efficient way to store energy is in chemical bonds and there is a need to develop catalytic materials that allow for energy-efficient and selective chemical transformations within the energy sector.