About
Using supercomputing infrastructure and state-of-the-art atomistic simulations we deliver molecular-level insight into the structure, properties and performance of energy materials.
Research Topics
- Electronic structure of materials with d and f electrons: parameter-free DFT+U calculations
- Thermodynamics modeling and ab initio thermodynamics of solid solutions and high entropy materials
- Coupled DFT & continuum solvation models of fluid media and solid/liquid interfaces
- Ionic transport in solids and liquids, and adsorption/desorption processes
- Accelerated simulations and materials discovery
Electrochemical interfaces
We develop and apply methodologies for self-consistent treatment of solid-solvent (electrolyte) interfaces.
Goal: Simulate coupled electronic, ionic and solvent specific effects at electrochemical interfaces. Our main focus lies on the combination of quantum mechanical, DFT-level treatment of the electrode with classical approaches for the electrolyte, e.g. ESM-RISM or SCCS methods.
Electronic structure of materials with strongly correlated d and f electrons
We apply state-of-the-art computational methodologies that allow for reliable and efficient DFT-based computation of energy materials.
Goal: Deliver information on the electronic structure of energy materials. We apply the parameter-free DFT+U method with Wannier functions-based projectors to obtain accurate occupations of d and f orbitals and decipher oxidation states of cations.
Thermodynamics of energy materials
We apply molecular simulations to unravel the thermodynamic properties of energy materials.
Goal: Understand structure and stability of electrode, electrolyte and the interface under electrochemical conditions; deliver thermodynamic parameters of energy materials. We explore thermodynamics-driven phenomena such as phase stabilization and transitions, surface structure at electrochemical conditions and the impact of electrolyte phase on the electrochemistry.
Surface electrochemistry
We compute chemical reaction pathways at electrochemical interfaces, including the effects of electrolyte and applied electrode potential.
Goal: Provide atomic-level descriptions of key electrochemical processes. We compute Gibbs free energies, activation energies, reaction rates and theoretical overpotentials of electrochemical reactions on electocatalyst materials. We derive parameters for microkinetic models.
Doped/mixed cation and high entropy energy materials
Dopands can enhance the performance of energy materials.
Goal: Understand the effects of dopands and cation mixing on the electrochemical performance of electrocatalysts or electrodes for batteries. We harness a variety of methods to understand the role of dopands and cation mixing.
Structure and spectral response
Simulation-based approaches to compute spectral responses (e.g., IR spectra).
Goal: Provide scientific basis for interpretation of measured spectra. Based on the comparison between the computed and measured spectral responses, we derive structural models of the investigated materials.
Members
Last Modified: 14.03.2023