Oxidation of SO 2 over C-doped boron nitride nanosheets: The role of C-doping, and solvent effects.

Autor: Esrafili MD; Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, Maragheh, Iran. Electronic address: esrafili@maragheh.ac.ir.
Jazyk: angličtina
Zdroj: Journal of molecular graphics & modelling [J Mol Graph Model] 2019 Jan; Vol. 86, pp. 209-218. Date of Electronic Publication: 2018 Sep 06.
DOI: 10.1016/j.jmgm.2018.08.015
Abstrakt: In this work, density functional theory calculations are performed to examine the catalytic oxidation of SO 2 in the presence of O 2 molecule over carbon-doped hexagonal boron nitride nanosheets (h-BNNSs). The SO 2 oxidation over these surfaces is characterized as a two-step mechanism; (a) SO 2  + O 2 → SO 3  + O* and (b) SO 2  + O* → SO 3 . According to the obtained results, the activation energies and reaction mechanism depend greatly on the substitution site of the C-doped h-BNNS. That is, the catalytic activity of C atom located on top of the B-vacancy site of h-BNNS is larger than that of on top of the N-vacancy. Moreover, it is found that the energy barriers for the oxidation of SO 2 are considerably decreased in an aqueous solution. For a given substrate, the activation energy for the oxidation of H 2 SO 3 is much larger than that of SO 2 , suggesting that the direct conversion of SO 2 to SO 3 should be the main reaction pathway for the oxidation of SO 2 . The results of present study could contribute to design highly active BN-based catalysts to oxidize SO 2 molecule.
(Copyright © 2018 Elsevier Inc. All rights reserved.)
Databáze: MEDLINE
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