Abstract:
The effect of transition-metal-doping on the electrocatalytic performance of MoS2 towards hydrogen evolution reaction (HER) is studied by using of density functional theory calculation. The plane, Mo-edge S-edge structures of MoS2 are taken into consideration during calculation. The study doping elements are 3d transition metals. For intrinsic MoS2, the S-edge has the highest HER performance, the Mo-edge has the second highest performance, and the plane has the lowest performance. Both the doping and surface adsorption of transition metals enhance the HER performance of the MoS2 planar site. The effect of the transition-metal doping on the HER performance of Mo-edge and S-edges is dependent on the metal types. Among all of doped MoS2, Co-doped MoS2 has the best HER performance at the planar site, S-edge, and Mo-edge, with free energy change of 0.01 eV, -0.03 eV, and 0.07 eV for H adsorption, respectively.
