Defence of dissertation in the field of engineering physics, MSc Marc Jäger

The needle in the nanostack – Computational screening of catalysts

Title of the dissertation is "Efficient screening of nanoclusters as catalysts for the hydrogen evolution reaction"

Catalyzing the splitting of water is an important reaction for energy storage applications. Catalysts at the order of a few nanometers have different properties and have the potential to outperform existing ones. Computer simulations enable the design of a new catalyst from scratch. However, the design of new catalysts via such simulations requires enormous time due to the vast space of catalysts combination.

This dissertation addresses the screening of nanoclusters and proposes new sampling techniques, adsorption site classification methods and leverages the power of machine learning to save computation time. A program is presented which automates the production of large datasets of simulations. This tool will help to speed up the discovery of potentially cheaper and better catalysts.

Opponent is Professor Thomas Bligaard, Technical University of Denmark, Denmark

Custos is Professor Adam Foster, Aalto University School of Science, Department of Applied Physics

Contact information of the doctoral candidate: Marc Jäger, [email protected], +358 50433 2466

The public defense will be organized via Zoom: Quick Guide: link to disserationThe dissertation is publicly displayed as online display 10 days before the defence at:

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