FHI Theory Department

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Theory Department of the Fritz Haber Institute of the Max Planck Society @fhi_mpg_de. We focus on quantitative modeling of materials properties and functions, in particular on processes in working catalysts and energy conversion devices. #machinelearning #physics #chemistry #computingsciences #materialsscience #engineering

3️⃣ What are the implications?

The findings suggest that numerous low-barrier processes involving collective atomic motion enable dynamic restructuring of the Pd step edge, highlighting a fluxionality aspect in oxidation catalysis that could influence the operando evolution of catalytic interfaces.

2️⃣ What is new?

The paper presents a systematic exploration that generates nearly 3000 unique elementary processes, revealing a level of complexity far exceeding current microkinetic modeling capabilities.

1️⃣ What is the paper about?

The paper combines automatic process exploration with an iteratively trained machine-learning interatomic potential to identify elementary processes involved in the initial oxidation of a Pd step edge.

👏 Congratulations to Patricia P., Alex, Francesco, @christophscheurer and Sebastian, whose paper "ML-Accelerated Automatic Process Exploration Reveals Facile O-Induced Pd Step-Edge Restructuring on Catalytic Time Scales" made it into ACS Catalysis. 👏

If you want to know more, have a look at their paper online or read the paper digest below!

https://pubs.acs.org/doi/10.1021/acscatal.4c06414

🎄 Last Friday we had our much awaited Xmas Party. It was a great occasion to celebrate the past incredible year and all the achievements we have accomplished together. 🥳

As the holiday season approaches, we wish everyone to relax, recharge, and enjoy the company of loved ones. ☃️ 🎁

Already looking forward to be spending a fun 2025 together, full of great science, exciting challenges and new opportunities!

👏 Congratulations to Alex D., Elias, and Vanessa, whose work "Oxygen Adsorption at the Electrochemical Metal/Water Interface: Au(111) vs Pt(111)" made it into The Journal of Physical Chemistry C! 👏

The paper is already online, so if you want to know more, have a look at it 👇

https://pubs.acs.org/doi/10.1021/acs.jpcc.4c06384

Herzlichen Glückwunsch zum #LeibnizPreis! 🏆 👏
10 Wissenschaftler*innen gebührt große Ehre. Und sie erhalten je 2,5 Mio. Euro für ihre #Forschung. Die Verleihung feiern wir am 19. März in #Berlin – zusammen mit vielen bisherigen Preisträger*innen aus #40JahreGWL. Das wird ein Fest!

Die Leibniz-Preisträger*innen 2025 im Kurzporträt:
➡️ https://www.dfg.de/de/service/presse/pressemitteilungen/2024/pressemitteilung-nr-50

Gottfried Wilhelm Leibniz-Preise 2025

3️⃣ What are the implications?

The findings enhance the understanding of degradation mechanisms at the anode side of SOECs, which is crucial for developing strategies to improve the lifetime and performance of these cells. The study emphasizes the need for atomic-scale understanding to design more durable and efficient energy conversion systems.

2️⃣ What´s new?

The study provides insights into the formation and growth of mixed ion electron conductive (MIEC) phases and secondary structures at the LSM/YSZ interface after prolonged operation at high temperatures. It combines chemical electron microscopy with theoretical modeling to reveal local phenomena that occur within the same sample, highlighting the presence of nano-scale complexions with improved oxygen diffusivity.

1️⃣ What is the paper about?

The paper investigates the interfacial structures in solid oxide cells (SOCs), particularly focusing on the solid-solid interfaces hidden between two solids. It explores how these interfaces evolve under high temperatures and electrochemical conditions, affecting the performance and degradation of solid oxide fuel and electrolysis cells (SOFCs, SOECs).