(360af) Investigating the Electrocatalytic Reduction of 2,4,6-Tri-Nitro-Toluene (TNT) across Late Transition Metal Surfaces Using Density Functional Theory Methods
AIChE Annual Meeting
Tuesday, November 15, 2022 - 3:30pm to 5:00pm
We observed that TNT reduction in the solution phase is inhibited by the initial reduction of the NO2 group, where each subsequent reduction of the NO2 group becomes more difficult. The non-catalyzed mechanism is potentially competitive for the reduction of the first NO2 group when compared to the electrocatalytic reduction of TNT on the Fe (110) and Au (111) surfaces. Late transition metals for the electrocatalytic reduction of TNT are optimized by two activity tradeoff reactions: initial reduction of the adsorbed nitro species (NO2-R*) and reduction of adsorbed hydroxyl species derived from TNT reduction (OH*). Using O affinity as the surface descriptor, we predict that late transition metal surfaces with intermediate binding of O*, such as Cu (111), and Pd (111), will exhibit higher activity towards TNT reduction. We extend our investigation to bimetallic and Fe2O3 (0001) surfaces as potential TNT reduction electrocatalysts.
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