Co-electrolysis of nitrogen oxides and carbon oxides has been studied for over two decades but remains largely inefficient with numerous persisting knowledge voids. Here, the authors report a thermodynamic basis for modelling urea production via co-electrolysis using several exchange-correlation functionals, highlighting the importance of gas-phase error assessment in computational electrocatalysis.
- Ricardo Urrego-Ortiz
- Santiago Builes
- Federico Calle-Vallejo
