Mechanism of sulfur vacancies and doping in 1 T'-MoS2 toward the evolution of hydrogen

Due to the high activity, MoS2 is promising in replacing Pt-based electrocatalysts in hydrogen evolution reaction (HER) applications. However, the poor conductivity and fewer activity sites of 2H-MoS2 impede its practical application. The overall performance of 1 T'-MoS2 still has gaps to those Pt-based electrocatalysts. Thus, in this work, methods of doping and introducing defects were attempted to further improve the HER performance of 1 T'-MoS2. Through first-principle methods, the mechanism of HER on 1 T'-MoS2 with dopants or defects was analyzed. We found that Ni doping can further optimize the HER performance of 1 T'-MoS2.