Forschungsbereich - Batterien

Experiment

...folgt in Kürze

Theorie

The macroscopic behavior of batteries and energy storage devices is often tightly correlated to the structure and fundamental processes occurring on the atomistic scale. Thus, with the ambition to finally improve and support the development of new battery-materials our strategy is to unravel and resolve the significant phenomena at an atomistic level and to transfer obtained insights to higher time and length scales using our multi-scale approach.

Starting from the investigation of the most basic bulk and surface properties by means of quantum mechanical methods, we then develop reactive forcefields (in particular the ReaxFF framework) that are capable to describe atomistic processes in Li-ion and also post-Li based battery systems. With ReaxFF as centerpiece we then use Monte-Carlo or even continuum methods for the simulation of battery materials on extended time and length scales.

By applying this combined multi-scale approach of ab-initio, reactive forcefield, (kinetic) Monte-Carlo and continuum methods to state-of-the-art battery-systems but also future technologies, we thus integrate the basic understanding of mechanisms with the urgency to drastically boost the performance of rechargeable energy storage systems. 

Current areas of interest are:
  - Plating and dendrite growth of Li, Na and multivalent materials,
  - 
Water induced degradation mechanisms in all-solid-state batteries,
  - 
Simulation on the coarse-grained interfaces of NMC-cathodes,
  - Electrochemical interfaces between ionic liquids and electrodes.