Relationships among structure, composition, and selectivity in the electrocatalytic reduction of nitrate ions

Electrochemical nitrate reduction (NO₃RR) is crucial for converting wastewater nitrate sources into value-added products under mild, low-cost conditions. Metals with highly occupied d-orbitals, such as Au, Ag, Cu, and Pt, are promising materials for high-performance electrocatalytic NO 3 - reduction due to their favorable surface electronic properties. While many metals are effective catalysts for NO₃RR, their limited ability to favour specific products often hinders practical application. This short review analyzes recent understanding of the reaction mechanisms and pathways of NO₃RR, focusing on the structural and electronic effects of the catalysts on product selectivity. This short review analyzes recent understanding of the reaction mechanisms and pathways of NO₃RR, focusing on the structural and electronic effects of the catalysts such as underpotential deposition systems and single-atom catalysts on product selectivity. • Theoretical prediction of dynamic catalytic processes using different transition metal centers. • Correlation between catalyst structure and reaction selectivity. • Other factors that influence selectivity are discussed (pH, cation effect etc).