Contributors:
In this episode of Innovate and React, we dive into the world of water electrolysis and how theoretical chemistry can help design better catalysts for clean hydrogen production. Mohammad Usama, a PhD researcher at the University of Duisburg-Essen, shares his unconventional journey from mechatronics and automotive engineering to electrochemistry and catalysis.
We discuss his work on iridium dioxide surfaces for the oxygen evolution reaction (OER)—the bottleneck in water electrolysis—and the discovery of a novel Walden-type pathway. This finding helps us to better understand the reaction mechanism and could lead to the discovery of enhanced catalysts. We also touch on how AI and data-driven approaches are transforming catalyst discovery, from nitrogen oxidation research to the future of digital twins and automated labs.
Key Topics:
04:45 Why Hydrogen is the “Glue” of the Future Energy System
07:15 Current Challenges in Electrolysis and Catalyst Costs
10:36 Theoretical Chemistry: From DFT to Machine Learning
16:12 Iridium Dioxide and the Oxygen Evolution Reaction
22:13 The Walden-Type Pathway in Catalysis
28:26 Data-Driven Approaches for Nitrogen Oxidation Reaction
33:29 AI, Automated Labs, and the Future of Catalyst Discovery
Further reading on the topic:
- Usama, M., Razzaq, S., Hättig, C. et al. Oxygen evolution reaction on IrO2(110) is governed by Walden-type mechanisms. Nat Commun 16, 6137 (2025). https://doi.org/10.1038/s41467-025-61367-z
- Usama, M., Razzaq, S. & Exner, K. S. Design Criteria for Active and Selective Catalysts in the Nitrogen Oxidation Reaction. ACS Phys. Chem Au 5, 38–46 (2025). https://doi.org/10.1021/acsphyschemau.4c00058
- Exner, K. S. A Universal Descriptor for the Screening of Electrode Materials for Multiple-Electron Processes: Beyond the Thermodynamic Overpotential. ACS Catal. 10, 12607–12617 (2020). https://doi.org/10.1021/acscatal.0c03865
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