The rational design of low-cost electrocatalysts with the desired performance is the core of the large-scale hydrogen production from water. Two-dimensional materials with high specific surface area and excellent electron properties are ideal candidates for electrocatalytic water splitting. Herein, we identify a hitherto unknown Mo2P3 monolayer with a Janus structure (i.e., out-of-plane asymmetry) through first-principle structure search calculations. Its inherent metallicity ensures good electrical conductivity. Notably, its catalytic activity is comparable to that of Pt and the density of active sites is up to 2.65 × 1015 site/cm2 owing to the Mo → P charge transfer enhancing the catalytic activity of P atoms and asymmetric structure exposing more active sites to the surface. The Mo2P3 monolayer can spontaneously produce hydrogen through the Volmer–Heyrovsky pathway. These excellent performances can be well maintained under strain. The coexistence of covalent and ionic bonds results in Mo2P3 having high stability. All these excellent properties make the Mo2P3 monolayer a promising candidate for electrocatalytic water splitting.

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With the consumption of energy and the destruction of the environment by mankind, mankind is now facing a serious energy and environmental crisis. In order to solve this situation, photocatalytic hydrogen production from water will become an effective way. MoS2 shows a good potential for photocatalytic hydrogen production, and the research in this paper will help to develop efficient photovoltaic hydrogen production materials. Two-dimensional MoS2 is a layered transition metal compound similar to graphene. For its advantages, such as large specific surface area, suitable band gap, high catalytic activity of hydrogen evolution by edge suspension bond and strong photocorrosion resistance, it shows good application potential in photocatalytic hydrogen production. This paper summarizes the research progress of layered MoS2 in photocatalytic hydrogen production in recent years. The preparation method of two-dimensional layered MoS2, the structure and properties of MoS2, and the application of the composite system formed by MoS2 and other semiconductor materials in photocatalytic hydrogen production are introduced. Besides, the author discussed the development prospects of MoS2.