Catalytic Activity and Stability of Two-Dimensional Materials for the Hydrogen Evolution Reaction

The catalytic performances of the surfaces of two-dimensional (2D) materials are investigated by means of accurate computational thermodynamics approaches, based on first-principles simulations. Reliable multiscale continuum embedding models are used to capture the effects of electrochemical environments on the catalytic activity and stability of the materials. The proposed simulation workflow allowed us to screen a large database of candidate 2D compounds, composed of 258 materials that have been recently characterized by simulations as easily exfoliable. Out of the starting database, 15 promising electrocatalysts for the hydrogen evolution reaction (HER) are identified. Among these compounds, CoO₂ and FeS show the lowest overpotentials and considerable aqueous stability at acidic pH.