In my work, I combine in situ characterization by electrochemical, neutron and x-ray diffraction methods with computational approaches to promote the understanding of charge and mass transport in solids and the underlying structure-property correlations. Analyzing structural prerequisites for efficient transport opens a way for a systematic design of novel materials with tailored conductivities and stabilities for applications in energy storage, conversion and harvesting. While transport in the bulk of crystalline solids can essentially be well explained (though there are occasional surprises such as the “rock & roll” polyanion transport we found), novel experimental and theoretical approaches are required to promote the understanding of transport in nanoscopically heterogeneous and disordered systems.

The development of such new approaches constitutes a major focus of my work. To reach this goal, we employ (and advances the development of novel methods for) Molecular dynamics simulations and reverse Monte Carlo modelling, the combination of atomistic simulation with experimental structure information; simulation of interfaces and nanocrystalline particles, a novel energy landscape analysis for mobile ions in solids based on our bond softness-sensitive bond valence analysis, and develop effective force-fields for large-scale simulations.

Studies encompass a wide range of materials for sustainable energy applications such as fast ion conducting solids and mixed conducting cathode materials for lithium batteries with higher power or energy density, and ceramic fuel cells operating at moderate temperatures, nanocomposites for chemical and electrochemical energy storage, and tailored nanostructures for the harvesting of solar energy in dye-sensitized and organic bulk heterojunction solar cells.