Computational and theoretical electrochemistry
Marko Melander
Electrochemistry and electrocatalysis play a key role in the green transition as many key technologies, such as green hydrogen production, CO2 mitigation, and fuel cells, are based on electrocatalysis. However, the development of new or improved electrochemical solutions requires detailed understanding of the electrochemical process and optimization of the electrode material, the electrolyte, reaction conditions, and reactor design. In my presentation, I will discuss how we can use advanced atomistic simulation and theoretical methods to understand what controls electrocatalysis and why. I will in particular focus on how we can mimic the experimental reaction conditions by controlling the applied potential and electrolyte conditions and their impact on electrocatalytic thermodynamics and kinetics through grand canonical ensemble methods we have developed. Finally, I will discuss future plans to improve the theory and simulation of electrochemical systems.
