Catalytic CO oxidation reaction over N-substituted graphene nanoribbon with edge defects

Mehdi D Esrafili; Parisasadat Mousavian

doi:10.1016/j.jmgm.2021.108006

Catalytic CO oxidation reaction over N-substituted graphene nanoribbon with edge defects

J Mol Graph Model. 2021 Nov:108:108006. doi: 10.1016/j.jmgm.2021.108006. Epub 2021 Aug 10.

Authors

Mehdi D Esrafili¹, Parisasadat Mousavian²

Affiliations

¹ Department of Chemistry, University of Maragheh, P.O. Box 55136-553, Maragheh, Iran. Electronic address: esrafili@maragheh.ac.ir.
² Department of Chemistry, University of Maragheh, P.O. Box 55136-553, Maragheh, Iran; Department of Chemistry, Azarbaijan Shahid Madani University, Tabriz, Iran.

PMID: 34388401
DOI: 10.1016/j.jmgm.2021.108006

Abstract

Density functional theory calculations, including dispersion effects, are used to demonstrate how substitutional nitrogen atoms can improve the catalytic reactivity of graphene nanoribbons (GNR) with edge defects in the CO oxidation process. It is demonstrated that the addition of nitrogen impurities significantly enhances O₂ adsorption on GNR. Carbon atoms near the edges of defects are the most active sites for capturing O₂ molecules. The lower adsorption energy of CO relative to O₂ implies that the N-modified GNR is resistant to CO poisoning. The Eley-Rideal (E-R) mechanism has activation energies as low as 0.38 eV, making it the most energetically relevant pathway for the CO + O₂ reaction. The findings of this study might help in the design of catalysts for metal-free catalysis of CO oxidation.

Keywords: CO oxidation; DFT; Eley-rideal mechanism; Graphene nanoribbon.

MeSH terms

Carbon Monoxide
Catalysis
Graphite*
Nanotubes, Carbon*
Oxygen

Substances

Nanotubes, Carbon
Graphite
Carbon Monoxide
Oxygen