Energy is one of the most important problems for human society. In recent years, with the proposed goal of carbon neutrality, the development of new environmentally friendly energies has become a key development direction for China. Among the different kinds of new energies, hydrogen with its clean, efficient, pollution-free and other advantages, has become an important part of the national energy strategy development. Green hydrogen refers to the hydrogen obtained from renewable energies without producing extra carbon dioxide in the production process which can realize zero carbon dioxide emissions. With this, the green hydrogen is considered as one of the most promising clean energy sources in the future. Thus, the development of green hydrogen energy including electrolytic water for hydrogen evolution (HER) technology, becomes a focus in China. To meet the requirements of cheap price and stable hydrogen evolution rate in HER process, the design and development of catalysts in high activity is a key factor. Among HER catalysts, precious metal catalysts such as Pt-, Ir-, Ru-based catalysts possess high activity, while their scarcity makes them at a high price. Thus, the development of non-precious metal electrocatalysts has become a research hotspot. Among many non-precious metal catalysts, nickel phosphide based catalyst is one of the important water electrolysis catalysts. The presence of phosphorus can effectively reduce the Gibbs free energy of H* adsorption or H2 desorption, which makes its hydrogen evolution efficiency increase, and the catalytic stability can be enhanced. The presence of phosphorus holes (Pv) formed in nickel phosphide based catalysts can enrich electrons on the catalyst and improve HER performance by promoting the desorption of H*. Moreover, the phosphorus element has a higher electronegativity than the nickel element, and can attract electrons from nickel components, which enables phosphorus atoms to capture positively charged protons during HER process. In addition, the electronegativity of phosphorus is lower than that of nickel, and the unpaired electrons in the d orbital of nickel can be transferred to the phosphorus atom to reduce the Ni—H bond energy, which can optimize the hydrogen evolution activity by regulating the hydrogen adsorption free energy of the catalyst. Nickel phosphide catalyst has excellent performance not only in alkaline solution, but also in acidic and neutral medium. Based on nickel phosphide electrolytic water catalyst, this paper introduces the principle of hydrogen production by electrolytic water and related catalyst types, and summarizes the mechanism of nickel and phosphorus elements of nickel phosphide in electrolytic water, which can provide certain theoretical guidance for the subsequent development of highly efficient nickel-based electrolytic water catalyst. On the other hand, according to the preparation method of nickel-based phosphide catalysts, the factors affecting the preparation of nickel-based phosphide catalysts, and the basic modification strategies for adjusting their catalytic activity are summarized, including doping with metal and non-metal elements, preparing multi-metal nickel-based phosphides, and constructing multi-component heterogeneous structures composed of other transition metal phosphides. Finally, the research progress of nickel phosphide in hydrogen evolution by electrolysis of water is discussed. Some ideas and suggestions are provided to improve the catalytic efficiency and stability of hydrogen production from water electrolysis with nickel-based phosphide.