Advanced battery systems with high energy density have attracted enormous research enthusiasm with potential for portable electronics, electrical vehicles, and grid‐scale systems. To enhance the performance of conversion‐type batteries, various catalytic materials are developed, including metals and transition‐metal dichalcogenides (TMDs). Metals are highly conductive with catalytic effects, but bulk structures with low surface area result in low atom utilization, and high chemical reactivity induces unfavorable dendrite effects. TMDs present chemical adsorption with active species and catalytic activity promotes conversion processes, suppressing shuttle effect and improving energy density. But they suffer from inferior conductivity compared with metal, and limited sites mainly concentrate on edges and defects. Single‐atom materials with atomic sizes, good conductivity, and individual sites are promising candidates for advanced batteries because of a large atom utilization, unsaturated coordination, and unique electronic structure. Single‐atom sites with high activity chemically trap intermediates to suppress shuttle effects and facilitate electron transfer and redox reactions for achieving high capacity, rate capability, and conversion efficiency. Herein, single‐atom catalytic electrodes design for advanced battery systems is addressed. Major challenges and promising strategies concerning electrochemical reactions, theoretical model, and in situ characterization are discussed to shed light on future research of single‐atom material‐based energy systems. Single‐atom catalytic materials with atomic sizes, good conductivity, and individual catalytic sites are designed for advanced battery systems, including lithium–sulfur batteries, zinc–air batteries, fuel cells, and other energy‐storage systems. A systematic review on challenges and strategies related to synthesis, theoretical models, and in situ characterization of single‐atom materials is presented to shed light on next‐generation battery systems.