(66h) Mechanistic Studies on the Electrocatalytic Reduction of Nitroaromatic Compounds
AIChE Annual Meeting
2021
2021 Annual Meeting
Catalysis and Reaction Engineering Division
Electrocatalysis and Photoelectrocatalysis II: Oxygen and Organic Electrocatalysis
Monday, November 8, 2021 - 10:06am to 10:24am
The electrocatalytic reduction of NO2-phenyl was investigated on the Fe (110) and Au (111) surfaces to determine the tradeoffs between using two metals with extreme differences in oxophilicity. Overall reduction activity is optimized based on a trade-off in activity for the initial reduction of the NO2-phenyl* to NO-phenyl* and the reduction of surface-bound hydroxide (OH*) species. Using the binding of O as the surface descriptor, these two characteristic reactions were investigated across M late transition metals. As the binding energy of O strengthens on the metal surface, the initial adsorption and reduction of NO2-phenyl* to NO-phenyl* becomes more favorable and the reduction of OH* becomes more difficult. DFT results predict that the Cu (111), Ir (111), Pd (111), and Pt (111) metal surfaces will most effectively balance these factors. We will compare results for nitrobenzene reduction with those of TNT, and also present results examining electroreduction mechanisms on Fe-based oxide surfaces.