Speakers
Description
Catalysis research increasingly relies on digital tools to enhance efficiency, reproducibility, and collaboration. This presentation demonstrates how digitalization can transform catalysis research by integrating data science, experimentation, and advanced research data management. Using the example of the Investigator Group Oxygen Evolution Mechanism Engineering, we present a laboratory-scale approach to digital catalysis that leverages the NOMAD (Oasis) infrastructure to manage, analyze, and share research data. The first part introduces the scientific use case in electrocatalysis, capturing parts of a typical workflow of measuring physical properties of the sample, performing electrochemical measurements, checking the validity of those measurements and guiding the selection of further electrochemical measurement parameters by Bayesian optimization. Examples are shown and discussed for analysis of the electronic structure by X-ray absorption spectroscopy, benchmarking activity of electrodes performing oxygen evolution by water oxidation, statistical analysis of the potential reference in electrochemical cells and optimization of deposition parameters to improve electrochemical performance. The second part focuses on the technical implementation within the NOMAD Chemical Energy Oasis at HZB, where experimental conditions and results are seamlessly converted into machine-readable, FAIR data. By utilizing NORTH tools and combining multiple NOMAD entries, this approach enables systematic evaluation of electrocatalytic performance via a dedicated NOMAD Explore app. This example illustrates how seamless, user-oriented digital workflows emerge from the combined expertise of laboratory scientists and data stewards.