Substance migration is universal and crucial in the synthesis of catalysts, which directly affects their existing form and the micro-structure of their active sites. Realizing migration during the synthesis of single-atom catalysts (SACs) is beneficial for not only increasing their metal loading capacity but also manipulating the electronic structures (coordination structure, long-range interactions, etc.) of their metal sites. This review summarizes the thermodynamics and kinetic processes involved in the synthesis of SACs to unveil the fundamental principles involved in their synthesis. For a better understanding of the effect of migration, the migration of both metal (including ions, atoms, and molecules) and nonmetal species is outlined. Moreover, we propose the research directions to guide the rational design of SACs in the future and deepen the fundamental understanding in the formation of catalysts.