Advances in designing efficient electrocatalysts for nitrate reduction from a theoretical perspective

Ammonia (NH₃), an important raw material for producing fertilizers and useful chemicals, plays a crucial role in modern human society. As the Haber-Bosch process is energy- and emission-intensive, it is critical to develop a green and energy-efficient route for massive NH₃ production under ambient conditions. The electrochemical nitrate reduction reaction to ammonia (eNO₃^-RR) is a potential way for producing NH₃ while harmonizing the nitrogen cycle. In this feature article, we summarize the advances in designing eNO₃^-RR electrocatalysts from a theoretical perspective. First, the mechanisms and pathways of the eNO₃^-RR are summarized. Then, the recently developed electrocatalysts, including Cu-based catalysts, single-atom catalysts (SACs), dual-atom catalysts (DACs), and MXene catalysts, are categorically discussed. Finally, the challenges and prospects of designing highly efficient eNO₃^-RR catalysts through theoretical simulations are discussed. This feature article will provide valuable guidance for the future development of advanced eNO₃^-RR electrocatalysts for NH₃ production.