Chemical Physics Letters 695 (2018) 131–137 Contents lists available at ScienceDirect Chemical Physics Letters journal homepage: www.elsevier.com/locate/cplett Research paper NO reduction by CO molecule over Si-doped boron nitride nanosheet: A dispersion-corrected DFT study Mehdi D. Esraﬁli Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, Maragheh, Iran article i nfo abstract Article history: Using the dispersion-corrected DFT calculations, we explore the potential of utilizing the Si-doped boron Received 25 December 2017 nitride nanosheet (Si-BNNS) as a highly active catalyst for the reduction of nitrogen monoxide (NO) in the In ﬁnal form 7 February 2018 presence of CO molecule. The charge transfer from the surface to NO and CO plays an important role for Available online 8 February 2018 the activation of these molecules over Si-BNNS. The results indicate that NO can be easily reduced into N O through a dimer mechanism with the activation barrier of 0.39 eV. The remaining O atom (O )is 2 ads Keywords: then eliminated by an incoming CO molecule with a small activation energy (0.34 eV). BN nanosheet 2018 Elsevier B.V. All rights reserved. Nitrogen monoxide NO reduction DFT Mechanism 1. Introduction have indicated that the Si-doped BNNS can be used as a
Chemical Physics Letters – Elsevier
Published: Mar 1, 2018
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