biostudies-literatureUnknown14(1)Li HThe removal of nitric oxide is an important environmental issue, as well as a necessary prerequisite for achieving high efficiency of CO₂ electroreduction. To this end, the electrocatalytic denitrification is a sustainable route. Herein, we employ reaction phase diagram to analyze the evolution of reaction mechanisms over varying catalysts and study the potential/pH effects over Pd and Cu. We find the low N₂ selectivity compared to N₂O production, consistent with a set of experiments, is limited fundamentally by two factors. The N₂OH* binding is relatively weak over transition metals, resulting in the low rate of as-produced N₂O* protonation. The strong correlation of OH* and O* binding energies limits the route of N₂O* dissNature communications112https://www.ebi.ac.uk/biostudies/studies/S-EPMC9825404biostudies-literatureSteering from electrochemical denitrification to ammonia synthesis.PMC9825404Li HJing HLong JXiao JfalseSteering from electrochemical denitrification to ammonia synthesis.The removal of nitric oxide is an important environmental issue, as well as a necessary prerequisite for achieving high efficiency of CO₂ electroreduction. To this end, the electrocatalytic denitrification is a sustainable route. Herein, we employ reaction phase diagram to analyze the evolution of reaction mechanisms over varying catalysts and study the potential/pH effects over Pd and Cu. We find the low N₂ selectivity compared to N₂O production, consistent with a set of experiments, is limited fundamentally by two factors. The N₂OH* binding is relatively weak over transition metals, resulting in the low rate of as-produced N₂O* protonation. The strong correlation of OH* and O* binding energies limits the route of N₂O* diss2023-01-01T00:00:00Z2023 Jan2026-03-27T15:41:30.067Z2025-04-05T10:27:32.297ZS-EPMC98254043661103010.1038/s41467-023-35785-w