Enhanced hydrogen evolution reaction performance of MoS2 by dual metal atoms doping

Molybdenum disulfide (MoS2) has been considered a promising high-efficiency, low-cost hydrogen evolution reaction (HER) catalyst in acidic and alkaline media. However, the lack of active sites in the basal plane become the most significant obstacle hindering the widespread application of MoS2. Here, we systematically studied the HER performance of MoS2 plane or edge by co-doping Co atom and other 3d transition metals (TM = Ti–Fe, Ni) by density functional theory calculation methods. Interestingly, the dual atoms doping in both the basal plane and edges of MoS2 is a feasible fabrication with small or negative formation energies. Compared with the pristine MoS2 electrocatalyst, the HER performance in these doped systems is largely enhanced in both basal plane and edges due to the effective charge regulation on the S site by dual atom doping. Remarkably, close to zero H adsorption free energy (ΔGH = −0.161–0.119 eV) is identified for the TM-Co co-doped MoS2 basal, indicating that they are potential alternate HER electrocatalysts of Pt. Our study provides a new strategy to design highly efficient non-noble metal electrocatalysts accessibility for energy-related applications.