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Exploring Reaction Mechanisms for the Reduction of NO Molecules over Al‐ or Si‐Anchored Graphene Oxide: A Metal‐Free Approach
Author(s) -
Esrafili Mehdi D.
Publication year - 2018
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201802579
Subject(s) - graphene , dimer , density functional theory , dissociation (chemistry) , catalysis , molecule , oxide , adsorption , activation energy , atom (system on chip) , materials science , chemistry , metal , chemical physics , photochemistry , computational chemistry , nanotechnology , organic chemistry , computer science , embedded system
Using periodic density functional theory calculations, the catalytic reduction of NO molecules is studied over a Al‐ or Si‐anchored graphene oxide (GO). It is found that the epoxy groups over GO could trap the Al or Si atom with a large adsorption energy and high diffusion barrier. Both “direct dissociation” and “dimer” mechanisms are studied for the reduction of NO molecules to N 2 O over these surfaces. According to our results, the NO reduction over Al or Si anchored GO proceeds through a dimer mechanism, due to its low activation energy. Moreover, the dimer mechanism should be more favorable than the direct dissociation since the adsorption energy of the (NO) 2 dimer is found to be larger than that of a single NO monomer. Besides, the Si‐anchored GO exhibits higher catalytic activity than the Al‐anchored one. We hope that results of present study provide a valuable guidance on design graphene‐based single‐atom catalysts to remove toxic NO molecules.