FHI Theory

Theory Department

The research in the Theory Department focuses on a quantitative modeling of materials properties and functions, and in particular on processes in working catalysts and energy conversion devices. For this we advance and employ predictive-quality multiscale models, advanced data science techniques and machine learning, thereby straddling the frontiers of physics, chemistry, computing sciences, as well as materials science and engineering.


Recent publications

 

Theory Department News

When machines just get it right: <br />Atomic-scale insights into defect-free growth of graphene

High-level synchrotron experiments confirm the sub-atomic precision of a machine-learning based prediction for the adsorption height of graphene at liquid metal catalysts. With such reliability, the AI-approach constitutes a powerful new tool to study the growth process of this much aspired material even under most extreme conditions.
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Two Bessel Awardees as Guests at the Institute

With Prof. Franklin Goldsmith (Brown University) and Prof. Michail Stamatakis (University College London) the Theory Department is happy to host two Friedrich Wilhelm Bessel Research Awardees. Together with the local colleagues, the distinguished experts will conduct research on kinetic modeling of climate-relevant catalytic reactions.
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Machine learning of ‘Catalysis Tetris’

The way how molecules involved in chemical reactions bind to the surface of a catalyst is key to understand and improve the catalyst’s performance. Researchers from the Fritz Haber Institute and the Danish Aarhus University have now developed a machine learning algorithm that can predict this important property for complex molecules that can bind to the surface in multiple motives.
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New Podcast about Green Hydrogen

Is hydrogen the "champagne" of renewable energies? FHI Director Prof. Dr. Robert Schlögl discussed this question with Prof. Dr. Franziska Holz (German Institute for Economic Research) and Dr. Steffi Hlawenka (Helmholtz-Zentrum Berlin). The new episode of the podcast "Berlin Research - Forschung in Berlin", hosted by science journalist Thomas Prinzler, was released today. more

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