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 information will be used to train a machine learning model to discover new inter metallic catalysts with optimum performance for the hydrogen evolution reaction and the oxygen reduction reaction.

The second project (Prediction of the Al-Co-Ni phase diagram including configuration and vibrational entropy and magnetic enthalpy from first-principles simulations) will use the formation energies obtained from first principles calculations as well as the cluster expansion formalism and Monte Carlo simulations to predict the solid-state region of the phase diagram of ternary inter metallic compounds of technological interest.