The platinum group metals (PGMs) are noble and precious elements, which include platinum, palladium, ruthenium, iridium, osmium, and rhodium, all of them important in modern manufacturing and in ICT industry in particular, including the growing concerns about energy consumption by computer systems. The availability of PGMs is considered highly critical for the EU, since PGMs are clearly in the high-risk supply regions, such as China and Russia. CritCat is a theory-driven project, which aims at developing new catalyst nanoparticles from Earth-abundant materials for hydrogen-based clean energy applications. CritCat's interdisciplinary process combines theoretical and experimental activities and highlights the importance of computational modelling in materials discovery. By incorporating the latest materials science know-how with computational simulations based on the laws of quantum mechanics, machine learning algorithms, as well as artificial neural network, the team aims at developing a modelling platform, which enables efficient prediction of potential catalysts.