https://www.selleckchem.com/pr....oducts/PD-0332991.ht
The electrochemical reduction of nitrate (eNO3RR) emerges as a promising route for decentralized ammonia synthesis. However, the competitive production of nitrite at low overpotentials is a challenging issue. Herein, using the combination of density functional theory and microkinetic modeling, we show that the selectivity for NH3 surpasses that of NO2- at -0.66 VRHE, which nicely reproduced the experimental value on titania. NH2OH* → NH2* is the kinetically controlling step at a low overpotential for NH3 generation, while NO2* → HNO2
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