About
Develop models for dynamic materials phenomena in electrochemical systems and solve them using methods from theoretical and mathematical physics.
Research Topics
- Theory of charged metal-electrolyte interfaces
- Theoretical and computational electrocatalysis
- Local reaction environment in electrocatalytic layers
- Electrocatalysis and electrokinetics in nanoconfinement (“nanoprotonics”)
- Scale-bridging modeling of transport and reaction in complex materials
Theory of charged metal-electrolyte interfaces
We develop theoretical approaches to study interface problems in electrochemistry.
Goal: Account for electronic structure effects on the metal and ionic and solvent effects on the electrolyte side. Our main focus lies on the development of semiclassical theories that combine the quantum mechanical treatment of the metal region with classical density functional-based or field theory-based approaches for the electrolyte.
Theoretical and computational electrocatalysis
We develop theory-based tools for the analysis of multi-step electrochemical reactions and expand model development to heterogeneous interfaces.
Goal: Rationalize the response between the local electrochemical conditions and reaction kinetics at heterogeneous interfaces. We study capacitive and faradaic responses as functions of geometric parameters and reaction conditions.
Local reaction environment in ionomer-bound electrocatalytic layers
Using interface theory and molecular simulations, we investigate the structural properties of electrolyte-filled active nanopores.
Goal: Understand how structure and properties of catalyst/ionomer interfaces determine the local reaction environment in ionomer-bound active layers of fuel cells and electrolysers. We scrutinize interactions and explore the molecular structure, density distributions, and dynamics of water molecules and ionic species.
Electrocatalysis and electrokinetics in nanoconfinement (“nanoprotonics”)
We develop a theoretical formalism for the new field of “nanoprotonics” that connects electrocatalysis with nanofluidic ion transport.
Goal: Describe electrocatalytic reactions in nanoconfined aqueous media with charged walls. We define nanoproton pars nanoconfined aqueous systems with charged and electrocatalytically active walls. Such pares media are ubiquitous in electrochemical energy science.
Scale-bridging modeling of transport and reaction
Electrolyte effects are ubiquitous in electrocatalysis but difficult to disentangle.
Goal: Build hierarchical models of reaction kinetics and mass transport.Our models encompass modules for the local reaction environment at the electrochemical interface, microkinetics of multistep reactions and scale-bridging mass transport. We harness these models to analyze the multifaceted structural and composition-dependent effects in electrocatalytic reactions.
Members
Last Modified: 20.01.2023