Publication date: 22nd July 2026
Electrocatalytic interfaces and reactions are highly complex and embracing this complexity in atomistic simulations remains incomplete due to the difficulties in modeling for the experimentally relevant reaction conditions in the simulation. These issues call for the development, implementation, and usage of advanced computational methods.
In this contribution, I will show how grand canonical density functional theoretical (GC-DFT) methods enable the simulation of electrochemical systems at constant potential. I will first introduce the theoretical foundations of GC-DFT and present its practical implementations. This is followed by demostrations of GC-DFT to simulate and understand electrochemical thermodynamics, kinetics, and interfaces as function of the electrode potential. I will particularly highlight how and why the electrode potential, surface charge, and surface coverage together shape the electrocatalytic mechanisms, thermodynamics, and kinetics which cannot be simulated without the explicit inclusion of the electrode potential in the simulation protocol. Finally, I will discuss and outline some underlying challenges of GC-DFT and its future extensions.
Research council of Finland (#338228), Cefmof, and CSC
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