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 (MoS 2) monolayer as efficient HER electrocatalysts by cobalt-nonmetal atom (X = B, C, N, P, Se) codoping. Our results show that three CoX-MoS 2 (X = C, N, and Se) catalysts display enhanced HER performance with |Δ G H |s in the range of 0.12–0.23 eV. Careful electronic structure analysis manifests that the favorable H adsorption process on the MoS 2 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 Δ G H s of CoC@MoS 2 , CoN@MoS 2 , and CoSe@MoS 2 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. • Designed MoS 2 based catalysts by co-doping metallic and nonmetallic elements in the basal plane. • Co-X (X = C, N, and Se) co-doped MoS 2 display enhanced HER performance than that of the pristine one. • Co-C, Co-N, and Co-Se co-doping yield near-zero Gibbs free energy at moderate extensile or compressive strain. • The synergistic effect of double elements doping promotes the catalytic activity of MoS 2. [ABSTRACT FROM AUTHOR]