High-Entropy Alloys as Catalysts for the CO₂ and CO Reduction Reactions

We present an approach for a probabilistic and unbiased discovery of selective and active catalysts for the carbon dioxide (CO2) and carbon monoxide (CO) reduction reactions on high-entropy alloys (HEAs). By combining density functional theory (DFT) with supervised machine learning, we predict the CO and hydrogen (H) adsorption energies of all surface sites on the (111) surfaces of the disordered CoCuGaNiZn and AgAuCuPdPt HEAs. This allows an...