Strain Modulated Catalytic Activity of Pt2XSe3 (X = Hg, Zn) for Hydrogen Evolution Reaction (2505.18338v1)

Abstract: The catalytic properties of Pt2XSe3 (X = Hg, Zn) in hydrogen-electrode- (HER-) based catalysts have been investigated based on state-of-the-art ab initio simulations. Our results show that the late transition metal sites (Hg and Zn) exhibit the best activity for HER in an acidic environment. Furthermore, lattice stretching and compression can effectively modulate the H binding energy, achieving almost thermoneutral adsorption at 3% compressive strain. The changes are attributed to the modulation in the d-band centers of late transition metal sites, as well as the depletion of charge population on bonding states, contributing to the destabilization of the H-metal bonds. Our contribution explores strain engineering as an effective strategy to tailor the activity of 2D mineral-based catalyst materials for HER, advancing our understanding of how mechanical manipulation can effectively modulate the catalytic properties of these materials.