Investigating the electrocatalytic reduction of 2,4,6-tri-nitro-toluene (TNT) using density functional theory methods

Abstract

2,4,6-trinitrotoluene (TNT) degradation is of interest in environmental remediation, demilitarization, and national security. Electrochemical TNT reduction to 2,4,6-triaminotoluene is potentially energy efficient and operable at ambient conditions. Determining an elementary...

Sensitivity Analysis of Electrochemical Double Layer Approximations on Electrokinetic Predictions: Case Study for CO Reduction on Copper

“…Density functional theory (DFT) modeling has been very useful in determining electrocatalytic reaction mechanisms and guiding the design of electrocatalytic materials. − However, major challenges exist in modeling the complex potential-dependent interplay between solvent, ions, and adsorbates at the electrode–electrolyte interface, which hinders progress in making accurate predictions of electrokinetics. − Changes in the composition and structure of the electrode–electrolyte interface, the electrochemical double layer (EDL), impact electrocatalytic activity and selectivity. − Despite advances in modeling the electrocatalytic interface, uncertainties in the solvent properties and ion distributions within the EDL pose challenges in modeling EDL effects. Representing the EDL within a DFT model inherently requires approximations because DFT cannot sample the dynamic ensemble of atomistic structures at the interface. , Thus, different mechanistic predictions can be reached depending on the DFT and EDL model approximations chosen.…”