June 2023

Supercomputing time from the Spanish Supercomputing Network has been granted for two projects on the discovery of new catalysts and the calculation of phase diagrams through first principles calculations

The first project (High-Throughput Discovery of New Catalysts for the Hydrogen Economy by Combining Ab Initio Calculations and Machine Learning) will use first principles calculations to determine the adsorption energy of H, O and OH on the surface of different inter metallic compounds. This