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MM: Fachverband Metall- und Materialphysik

MM 51: Topical Session (Symposium MM): Big Data in Materials Science - Managing and exploiting the raw material of the 21st century

MM 51.2: Vortrag

Donnerstag, 15. März 2018, 10:30–10:45, H 0107

CritCat (H2020): Rational design of catalyst materials from first-principles — •Jaakko Akola — Tampere University of Technology, Finland — NTNU Trondheim, Norway

The H2020-project CritCat aims to provide solutions for the substitution of critical metals, especially rare platinum groupmetals (PGMs), used in heterogeneous and electrochemical catalysis. CritCat explores the properties of ultra-small transition metal (TM) nanoparticles to achieve optimal catalytic performance with earth-abundant materials. The emphasis is on industrially-relevant chemical reactions and emerging energy conversion technologies in which PGMs play an instrumental role, particularly in the context of hydrogen energy. The goal is to tailor optimal nanoparticle catalysts for selected (electro)chemical reactions.

The CritCat project includes all the aspects for rational catalyst design including novel catalyst synthesis, characterization, and performance testing together with large-scale computational simulations of the relevant catalysts, substrates and model reactions using the latest computational methods. The DFT data is collected in a descriptor database and used for materials screening at later stages. We have developed new machine learning algorithms for neural network (NN) force fields for generating catalyst structures, descriptor-based efficient hydrogen adsorption site scanning and prediction, and effective charge and energy level prediction based on xyz-files. The new tools pave way for much more efficient catalyst simulations with DFT accuracy.