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

Abstract

Ammonia (NH3), an important raw material for producing fertilizers and useful chemicals, plays a crucial role in modern human society. Due to the energy- and emission-intensive Haber–Bosch process, it is critical to develop a green and energy-efficient route for massive NH3 production under ambient conditions. 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 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 simulation are described. This feature article will provide valuable guidance for the future development of advanced eNO3−RR electrocatalysts for NH3 production.