Introducing active sites and regulating electron distribution to design Mo and P co-doped Ni for efficient alkaline hydrogen evolution reaction

NiMoP electrocatalysts for hydrogen evolution reaction (HER) are received widespread concern, but the mechanism of Mo/P atoms for improving the HER activity still need to be revealed in details. Herein, we synthesize the Mo/P co-doped Ni (NMP) electrocatalysts, and the alkaline HER performances are tested. The NMP exhibit the excellent activity, durability and stability of material characters. Based on the results of experiments and density functional theory calculations, it is found that the introduced P atoms can regulate the electron redistribution, which can result in enhancing the reaction kinetic, increasing the active sites and charge exchange capacity. Besides, it leads the doped Mo to become the active site in both Volmer and Heyrovsky processes, and Ni bonded to Mo and Ni atoms exhibit the increasing activity. The obtained results display a deeper understanding for the doped metal and non-metallic atoms in enhancing HER activity of Ni, which is of great significant for designing the highly efficient and inexpensive electrocatalysts for producing hydrogen.