Interface prompted highly efficient hydrogen evolution of MoS2/CoS2 heterostructures in a wide pH range

Interfacial electronic characteristics are crucial for the hydrogen evolution reaction (HER), especially in nanoscale heterogeneous catalysts. In this work, we found that the synergistic activation of CoS2 and MoS2 (2H-MoS2 and 1T-MoS2) greatly enhances the HER activity in a wide pH range compared to those of each component. The Gibbs free energies for hydrogen adsorption at interfacial Co sites are as low as -0.08 (-0.25) eV and -0.20 (0.01) eV for 2H-MoS2/CoS2 and 1T-MoS2/CoS2 heterostructures in acidic (alkaline) media, respectively, which are even superior to that of Pt(111) (-0.09 eV). Moreover, the theoretical exchange current density of MoS2/CoS2 can reach similar to 1.98 x 10(-18) A site(-1) (similar to 8.43 A mg(-1)). Experimentally, MoS2/CoS2 exhibits a greatly reduced overpotential of 54 (46) mV and a Tafel slope of 42 (50) mV dec(-1) under acidic (alkaline) conditions. The improved performance mainly originates from the synergistically activated interfacial Co atoms with better electron localization and local bonding. The interfacial effect enhances the electron conductivity and improves the H adsorption characteristics, making MoS2/CoS2 highly valuable as efficient HER electrocatalysts.

Automated summary

In this study, the synergistic activation of CoS2 and MoS2 (2H-MoS2 and 1T-MoS2) was found to greatly enhance the HER activity. The interfacial Co sites in 2H-MoS2/CoS2 and 1T-MoS2/CoS2 heterostructures exhibited low Gibbs free energies for hydrogen adsorption, even superior to Pt(111). Experimentally, MoS2/CoS2 showed reduced overpotential and lower Tafel slope under acidic and alkaline conditions. The improved performance was attributed to the synergistically activated interfacial Co atoms.