Designing the future atomic electrocatalyst for efficient energy systems

Abstract Following the fast development of electrocatalysts, atomic catalysts have surely become the most frontier research topic in energy supply systems. In varied electrochemical reactions, they have displayed untapped potential for practical applications due to the exceptional performances in both electroactivity and selectivity, ultra‐high metal utilization, and flexible substrates. Besides the conventional experimental synthesis strategies and characterization techniques, advanced theoretical calculations and even machine learning algorithms have been introduced to understand and predict the electrocatalysis performances of novel atomic catalysts, supplying the insightful knowledge for the future rational design and synthesis of the atomic catalyst with the desired properties. Therefore, this review will highlight the recent advance achievements in atomic catalysts regarding the atomic catalyst synthesis and applications, covering the mainstream electrochemical process in energy applications. Meanwhile, we also summarize the application of advanced theoretical explorations as valuable references for future electrocatalyst design. Moreover, we will summarize the existing challenges for the practical applications and the prospects of present atomic catalysts.