Data-driven discovery of biaxially strained single atoms array for hydrogen production

The structure-performance relationship for single atom catalysts has remained unclear due to the averaged coordination information obtained from most single-atom catalysts. Periodic array of single atoms may provide a platform to tackle this inaccuracy. Here, we develop a data-driven approach by incorporating high-throughput density functional theory computations and machine learning to screen candidates based on a library of 1248 sites from single atoms array anchored on biaxial-strained transition metal dichalcogenides. Our screening results in Au atom anchored on biaxial-strained MoSe₂ surface via Au-Se₃ bonds. Machine learning analysis identifies four key structural features by classifying the ΔG_H* data. We show that the average band center of the adsorption sites can be a predictor for hydrogen adsorption energy. This prediction is validated by experiments which show single-atom Au array anchored on biaxial-strained MoSe₂ archives 1000 hour-stability at 800 mA cm^-2 towards acidic hydrogen evolution. Moreover, active hotspot consisting of Au atoms array and the neighboring Se atoms is unraveled for enhanced activity.