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

<span>CECAM's Machine Learning Workshop: Connecting Theory and Experiment</span>

From July 8th to 16th, the Zuse Institute hosted the CECAM Flagship Workshop titled “Machine Learning of First Principles Observables.” Organized by the Theory Department of the Fritz Haber Institute, the workshop focused on addressing the increasing demand for advanced models, workflows, and databases. The workshop effectively pinpointed key areas for enhancement in predicting observables from first principles and laid the groundwork for a collaborative network to drive future research initiatives. more

<span><span><span><span><span>How can Surface Morphology Change Selectivity in Electrocatalysis?</span></span></span></span></span>

The Theory Department of the Fritz Haber Institute calls attention to catalyst morphology as a key factor in determining what product is being formed during an electrocatalytic reaction. The analysis, published in Nature Catalysis, explores how the ‘roughness’ of a catalyst surface changes the selectivity for a number of technologically important reactions, including the electrochemical conversion of CO2 into fuels and H2O formation in fuel-cells. The results offer a new perspective on how catalyst design could optimize electrochemical processes, while challenging the traditional picture that focuses entirely on the nature of the active site at the atomic level. more

<span><span><span><span><span><span>Dr. Hanna Türk is awarded the prestigious Otto Hahn Medal</span></span></span></span></span></span>

The Fritz Haber Institute is pleased to announce that Dr. Hanna Türk has been awarded the Otto Hahn Medal for her ground-breaking work elucidating the atomic-scale degradation mechanism of working interfaces in solid oxide electrolyzers.
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<span><span><span>A Year Full of Discoveries: Our First Voluntary Social Year in Science, Technology, and Sustainability</span></span></span>

Last year, the Fritz Haber Institute of the Max Planck Society offered for the first time a Voluntary Social Year in Science, Technology, and Sustainability (FJN). In cooperation with the International Youth Community Service (ijgd), we provided young adults with the opportunity to gain practical experience in the natural sciences while also orienting themselves professionally. more

<span><span><span><span><span><span><span>Fast Learning Collaboration with BasCat leads to Discovery of a New Catalytic Promoter on Par with Decades of Study</span></span></span></span></span></span></span>

Addressing climate change demands rethinking of established chemical processes on a timescale of years rather than decades as in traditional R&D cycles. In collaboration with BasCat (UniCat BASF JointLab), a team of researchers from the Theory Department at the Fritz Haber Institute developed an accelerated discovery approach to identify a promising catalytic promoter formulation for the conversion of propane into the base chemical propylene. Discovered in a few weeks and with fewer than 100 experiments conducted, the novel promoted catalyst rivals those discovered through decades of research. The findings, published in ACS Catalysis, not only highlight the partnership's success but also open avenues for a more efficient and informed development of multi-promoter formulations.
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