Water shortage is one of the most concerning global challenges in the 21st century. Solar-inspired vaporization employing photothermal nanomaterials is considered to be a feasible and green technology for addressing the water challenge by virtue of abundant and clean solar energy. 2D nanomaterials aroused considerable attention in photothermal evaporation-induced water production owing to their large absorption surface, strong absorption in broadband solar spectrum, and efficient photothermal conversion. Herein, the recent progress of 2D nanomaterials-based photothermal evaporation, mainly including emerging Xenes (phosphorene, antimonene, tellurene, and borophene) and binary-enes (MXenes and transition metal dichalcogenides), is reviewed. Then, the optimization strategies for higher evaporation performance are summarized in terms of modulation of the intrinsic photothermal performance of 2D nanomaterials and design of the complete evaporation system. Finally, the challenges and prospective of various kinds of 2D photothermal nanomaterials are discussed in terms of the photothermal performance, stability, environmental influence, and cost. One important principle is that solutions for water challenges should not introduce new environmental and social problems. This Review aims to highlight the role of 2D photothermal nanomaterials in solving water challenges and provides a viable scheme toward the practical use in photothermal materials selection, design, and evaporation systems building.