Universal band center model for the HER activity of non-metal site (2506.02567v1)

Abstract: In this work, the hydrogen evolution reaction activities of non-metal sites in the transition metal dichalcogenides with the stoichiometry of MX2 are investigated using the first principles calculations. The trained machine learning model demonstrates that the pz band center, bandgap, and period effect are the key factors influencing the HER activity of MX2. Furthermore, it also reveals that the observed non-scaling law between the pz band center and HER activity in the semiconductor-like materials originates from the bandgap-induced downshift of bonding and antibonding states. In addition to the bandgap, the intrinsic p orbital energy level of the non-metal atoms also contributes to the periodic variation of pz band center. Extended calculations indicate that the descriptor is equally applicable to the other catalysts, suggesting its universality in predicting the HER activity of non-metal sites.