Metal-nonmetal atom co-doping engineered transition metal disulfide for highly efficient hydrogen evolution reaction

The development of effective and non-precious electrocatalyts for hydrogen evolution reaction (HER) has attracted massive research interests. Herein, we report a density functional theory (DFT) investigation on the activation and optimization of Molybdenum disulfide (MoS₂) monolayer as efficient HER electrocatalysts by cobalt-nonmetal atom (X = B, C, N, P, Se) codoping. Our results show that three CoX-MoS₂ (X = C, N, and Se) catalysts display enhanced HER performance with |ΔG_H|s in the range of 0.12–0.23 eV. Careful electronic structure analysis manifests that the favorable H adsorption process on the MoS₂ basal plane is induced by suitable in-gap states upon codoping. Furthermore, appropriate biaxial strain can help optimize the HER performance of these co-doped systems, e.g, the ΔG_Hs of CoC@MoS₂, CoN@MoS₂, and CoSe@MoS₂ reaches 0.0 eV, ?0.04 eV, and ?0.01 eV at 1.86% tensile strain, 5% compressive strain, and 4% compressive strain, respectively. Our work offers a highly promising catalyst for HER and guides the atomic design of more efficient non-noble electrocatalysts.