Graphdiyne (GDY), an emerging two‐dimensional all‐carbon allotrope, features the coexistence of sp and sp2 hybridized planar carbon atoms. GDY and GDY‐based materials exhibit unique physical and chemical properties, such as well‐defined molecular skeleton, π‐conjugated structure, high specific surface area with porosity, and good electrical conductivity, which have aroused widespread interest in various disciplines. As an emerging field, in this work, we summarize important synthesis strategies of GDY and GDY‐based materials including classical synthesis, chemical vapor deposition, explosion approach, and interface‐assisted methods. We also elaborate the recent modifications to regulate the structure and properties of GDY from the viewpoint of metal doping, non‐metal doping, and heterostructure construction. Meanwhile, recent achievements and progress in the development of energy and environmental applications in photocatalysis are highlighted. Lastly, the challenges and potential developments of GDY in the catalytic research are given at the end of this article.