Simulation and computational chemistry

The objective of WP 5 is to deliver computational atomic scale insight into the fundamental electronic and ionic transport processes occurring at the interfaces and to facilitate the interpretation of the obtained in situ and in operando data.

The calculational activities are centered round density functional theory (DFT) and molecular dynamics (MD) calculations to analyze the origin of electrochemical overpotentials resulting from the interfaces.

Path techniques like the Nudged Elastic Band (NEB) method and transition state theory is used to study the ionic transport, and finite bias calculations based on Non-equilibrium Greens Function (NEGF) methods will is used to study the electronic conduction through internal and interfaces.

A multi scale approach bridging DFT calculations, MD and Finite Element Modeling will be used to model the dynamics of the electrode-electrolyte interaction and formed interface.