Chemical Physics Letters 695 (2018) 228–234 Contents lists available at ScienceDirect Chemical Physics Letters journal homepage: www.elsevier.com/locate/cplett Research paper Silicene catalyzed reduction of nitrobenzene to aniline: A mechanistic study Christopher Morrissey, Haiying He Department of Physics and Astronomy, Valparaiso University, Valparaiso, IN 46383, United States ar ti c l e i nf o ab stra ct Article history: The reduction of nitrobenzene to aniline has broad applications in chemical and pharmaceutical indus- Received 30 November 2017 tries. The high reaction temperatures and pressures and unavoidable hazardous chemicals of current In ﬁnal form 8 February 2018 metal catalysts call for more environmentally friendly non-metal catalysts. In this study, the plausibility Available online 9 February 2018 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 PhNO ? PhNO ? PhNHO ? PhNH O ? 2 2 PhNH . The hydroxyl groups remain bound to silicene after aniline is formed and acquire a high activa- tion barrier to remove. 2018 Elsevier B.V. All rights reserved. 1. Introduction
Chemical Physics Letters – Elsevier
Published: Mar 1, 2018
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