- M.Sc., Rheinisch-Westfälisch Technische Hochschule Aachen, Germany
- Ph.D., Technische Universität München/Forschungszentrum Jülich, Germany
Theory of Electrochemical Materials
Our research explores the realms of theoretical chemical physics and electrochemistry. It combines a well-devised hierarchy of methods and approaches in theory and in molecular modeling to unravel relations between structure, physicochemical properties and performance of materials for electrochemical energy conversion. We collaborate with experimental groups and partners in industry to evaluate theoretical findings, develop diagnostic approaches and explore routes in design, fabrication and characterization of advanced functional materials for energy applications.
Electrochemical Materials and Systems: A Hierarchical Challenge
The development of electrochemical devices, such as batteries, fuel cells and supercapacitors, is a hierarchical and cross-disciplinary challenge, with strongly coupled phenomena across many scales, from molecular to device level. The core of any electrochemical system is the electrified interface between metal electrode and electrolyte; charge storage and charge transfer processes proceed at this interface. Correspondingly, the interfacial area packed within a unit volume of the electrochemical medium is the main structural parameter; it can be related directly to energy storage capacity, energy density and power density. Maximization of the interfacial area per unit volume enforces the use of nanocomposite or nanoporous media. In such media, an intricate interplay unfolds between interfacial processes, which involve electrostatic charge separation, adsorption/desorption, electrochemical charge transfer, as well as transport processes of electrons, protons, ions, solvents, reactants and products in interpenetrating percolating phases.
Theory and Modeling as a Cohesive Thread
Theory and modeling can play a key role in linking physico-chemical phenomena across the different structural levels and in different functional materials of an electrochemical system. Physical-mathematical models of electrochemical materials relate materials structure, electronic structure, microscopic mechanisms of transport and reaction, transport properties of random heterogeneous media, local reaction conditions, distribution of reactants and reaction rates with effective performance metrics, like energy efficiency, power density, or degradation rates. Understanding these correlations is critical for breakthroughs in materials design.
- Ionomer self-assembly studied by coarse-grained molecular dynamics and field-theoretical approaches
- Poroelectroelastic theory of water sorption and swelling in ionomer membranes
- Modeling of water transport and vaporization exchange in polymer electrolyte membranes
- Proton transport at interfaces with dense packing of protogenic surface groups studied by ab initio molecular dynamics studies and soliton theory
- Modeling in situ water balance in fuel cell polymers
- Modeling and diagnostics of membrane degradation
- Nanoparticle effects and structure sensitivity in fuel cell electrocatalysis studied by DFT-based computation, Monte-Carlo simulation and analytical theories
- Modeling and design of nanostructured electrocatalyst materials
- Self-organization in fuel cell catalyst layers studied by coarse-grained molecular dynamics
- Theory of electrostatic and kinetic phenomena in ultrathin nanoporous catalyst layers
- Structure vs. function relations in fuel cell catalyst layers; development of tools for performance assessment and structural optimization
- Modeling of Pt mass loss phenomena in catalyst layers
- Water management in polymer electrolyte fuel cells
- Modeling and design of hydrogen storage materials
- Modeling and design of supercapacitor materials and systems
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