Cleanly produced hydrogen, which can be produced through water electrocatalysis, is crucial for achieving a low-carbon society. Novel, next-generation catalysts for this reaction can be based on small monolayer-protected clusters (MPCs), which contain multiple tunable properties. To speed up their design, high performing and reliable data-driven methods utilizing graphics processing units (GPU) should be applied. In the project, a new concept for the design of catalysts is created, which can replace the conventional trial-and-error experimental laboratory work. The consortium for the project is interdisciplinary, consisting of three groups at the University of Jyväskylä that have demonstrated complementary expertise in the computational catalysis, materials science, and computational science.

2022

2024