Multiscale Theory of Operando Energy Conversion Systems

Emerging operando spectroscopies and microscopies reveal a highly dynamic behavior of interfaces in energy conversion systems. Insufficient insight and the concomitant inability to control or exploit the corresponding strong structural and compositional modifications centrally limits the development of performance catalysts, electrolyzers or batteries required for a sustainable energy supply for our society. Predictive-quality modeling and simulation has become a major contributor to accelerated design all across the materials sciences, not least through powerful computational screening approaches. Current first-principles based methodology is nevertheless essentially unable to address the substantial, complex and continuous morphological transitions at working interfaces. I will review this context from the perspective of first-principles based multiscale modeling [1], highlighting that modern machine learning approaches are likely key to tackle the true complexity of working systems.

[1] First-Principles Based Multiscale Modeling of Heterogeneous Catalysis, A. Bruix, J.T. Margraf, M. Andersen, and K. Reuter, Nature Catal. 2, 659 (2019).