Eggshell-like MoS2 Nanostructures with Negative Curvature and Stepped Faces for Efficient Hydrogen Evolution Reactions

As an alternative to the state-of-the-art Pt-based materials, MoS2 has attracted substantial attention as a hydrogen evolution reaction (HER) catalyst. In this study, density functional theory calculations reveal that negative curvature and stepped faces of MoS2 could weaken the hydrogen adsorption, leading to high intrinsic catalytic activity for HER. Based on this consideration, a MoS2 catalyst with an ultrathin eggshell-like nanostructure is designed and fabricated, where the uniform porous structure together with ultrathin layers exposes more active sites. Such a porous MoS2 catalyst exhibits an overpotential of 180 mV at a current density of −10 mA cm–2, outperforming most of the current MoS2 catalysts.