Bridging Together Theoretical and Experimental Perspectives in Single‐Atom Alloys for Electrochemical Ammonia Production

Ammonia is an essential commodity in the food and chemical industry. Despite the energy‐intensive nature, the Haber–Bosch process is the only player in ammonia production at large scales. Developing other strategies is highly desirable, as sustainable and decentralized ammonia production is crucial. Electrochemical ammonia production by directly reducing nitrogen and nitrogen‐based moieties powered by renewable energy sources holds great potential. However, low ammonia production and selectivity rates hamper its utilization as a large‐scale ammonia production process. Creating effective and selective catalysts for the electrochemical generation of ammonia is critical for long‐term nitrogen fixation. Single‐atom alloys (SAAs) have become a new class of materials with distinctive features that may be able to solve some of the problems with conventional heterogeneous catalysts. The design and optimization of SAAs for electrochemical ammonia generation have recently been significantly advanced. This comprehensive review discusses these advancements from theoretical and experimental research perspectives, offering a fundamental understanding of the development of SAAs for ammonia production. Single‐atom alloy has attracted extensive interest due to its high catalytic reaction performance. This review presents the methods for synthesizing single‐atom alloy catalysts and their electrochemical performance for ammonia synthesis. The advances of both theoretic calculations and experimental techniques of single‐atom alloys are critically reviewed.