Chalmers University of Technology

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

  • Discovery
  • Energy
  • Design & Modelling
Academic project

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.

researcher photo

Chalmers University of Technology

Henrik Grönbeck


Explore projects under the Wise program

WISE drives the development of future materials science at the international forefront. The research should lead to the development of sustainable and efficient materials to solve some of today's major challenges, primary sustainability. On this page you can read more about our research projects.

Explore projects