Photo‐ and Photoelectrocatalysis in Nitrogen Reduction Reactions to Ammonia: Interfaces, Mechanisms, and Modeling Simulations

The Haber–Bosch process is a cornerstone in the field of ammonia production and represents a decisive advance in industrial chemistry. This method, developed in the early 20th century, revolutionizes agriculture and enables the mass production of fertilizers. As the world strives for sustainable energy and environmental protection, alternative methods such as the photo/photoelectrocatalytic nitrogen reduction reaction (NRR) are gaining momentum. By using sunlight, electricity, or a combination of both, these approaches promise sustainable ammonia production with renewable energy sources and innovative materials. Researchers are trying to understand the underlying principles, mechanisms, and advances of these methods to overcome the challenges and optimize their effectiveness. This research is a step toward sustainable energy and agriculture, and offers a greener and more efficient way forward. This review looks at advances in sustainable ammonia production, particularly through photo‐ and photoelectrocatalytic NRRs. It examines the hurdles in implementing these methods and provides an overview of the fundamentals of nitrogen fixation and a comparison of current mechanisms. In addition, thermodynamic, theoretical, and computational studies of these processes are summarized. Various photocatalysts and photoelectrocatalysts used for ammonia production are also presented.