Silicene catalyzed reduction of nitrobenzene to aniline: A mechanistic study

The reduction of nitrobenzene to aniline has broad applications in chemical and pharmaceutical industries. The high reaction temperatures and pressures and unavoidable hazardous chemicals of current metal catalysts call for more environmentally friendly non-metal catalysts. In this study, the plausibility of silicene as a potential catalyst for nitrobenzene reduction is investigated with a focus on the distinct reaction mechanism based on the density functional theory. The direct reaction pathway was shown to be distinctly different from the Haber mechanism following PhNO2* -> PhNO* -> PhNHO* -> PhNH2O* -> PhNH2 *. The hydroxyl groups remain bound to silicene after aniline is formed and acquire a high activation barrier to remove. (C) 2018 Elsevier B. V. All rights reserved.