Skoltech | Palladium, meet copper: Skoltech researchers use machine learning to improve catalysts

Skoltech | Palladium, meet copper: Skoltech researchers use machine learning to improve catalysts:

 He says that evaluating the energies of many atomic configurations of Pd within the Cu lattice requires a lot of computational resources, so the researchers chose a surrogate cluster expansion model that is easier to handle. “This model allows us to evaluate energy of millions of configurations in seconds. In this study we had a system that is more complex than the ones typically studied using cluster expansion: a surface of an alloy where the stability of various atomic configurations is influenced by adsorbates from the gas phase.