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><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.

<span><span><span>Prof. Stamatakis returns to the Institute with Bessel Award</span></span></span>

The Theory Department is happy to welcome back Prof. Michail Stamatakis. In 2023, he was among the 20 internationally renowned scientists awarded with a Friedrich Wilhelm Bessel Research Award from the Alexander von Humboldt Foundation. Together with the colleagues in the Department, he will focus on the development and application of kinetic Monte Carlo approaches to simulate catalytic chemistries relevant to energy conversion and sustainable chemicals manufacturing. more

<span><span><span>New Group Leader in the Theory Department </span></span></span>

The Fritz Haber Institute of the Max Planck Society is pleased to announce the appointment of Dr. Matthias Kick as Group Leader in the Theory Department. Since April 2024, Dr. Kick has been leading the group „Light Matter Interactions in Energy Materials". more

<span><span><span>Dr. Angela Harper and Dr. Patricia Poths are invited to the 73<sup>rd</sup> Lindau Nobel Laureate Meeting</span></span></span>

The Fritz Haber Institute is delighted to announce that two members of the Theory Department, Dr. Angela Harper and Dr. Patricia Poths, have been selected, together with 648 other Young Scientists from around the World, to participate in the 73rd Lindau Nobel Laureate Meeting, which will take place from June 30th to July 5th, 2024.

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