In recent years, some experiments and theoretical work have pointed out that diatomic catalysts not only retain the advantages of monoatomic catalysts, but also introduce a variety of interactions, which exceed the theoretical limit of catalytic performance and can be applied to many catalytic fields. Here, the interaction between adjacent metal atoms in diatomic catalysts is elaborated: synergistic effect, spacing enhancement effect (geometric effect), and electronic effect. With regard to the classification and characterization of various new diatomic catalysts, diatomic catalysts are classified into four categories: heteronuclear/homonuclear, with/without carbon carriers, and their characterization measures are introduced and explained in detail. In the aspect of preparation of diatomic catalysts, the widely used atomic layer deposition method, metal–organic framework derivative method, and simple ball milling method are introduced, with emphasis on the formation mechanism of diatomic catalysts. Finally, the effective control strategies of four diatomic catalysts and the key applications of diatomic catalysts in electrocatalysis, photocatalysis, thermal catalysis, and other catalytic fields are given.