Influence of Mechanical Stretching on Adsorption Properties of Nitrogen-Doped Graphene

This paper presents the results of quantum chemical modeling of chemisorption of atomic hydrogen and epoxy, carboxyl, and hydroxyl functional groups on nitrogen-doped graphene. It is shown that the substitutional nitrogen atom does not bind to adsorbing groups directly, but significantly increases t...

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Bibliographic Details
Published inPhysics of the solid state Vol. 60; no. 4; pp. 821 - 825
Main Authors Dolinskii, I. Yu, Katin, K. P., Grishakov, K. S., Prudkovskii, V. S., Kargin, N. I., Maslov, M. M.
Format Journal Article
LanguageEnglish
Published Moscow Pleiades Publishing 01.04.2018
Springer
Springer Nature B.V
Subjects
ADSORPTION
Analysis
ATOMS
CHEMISORPTION
DISSOCIATION
DOPED MATERIALS
EPOXIDES
Epoxy resins
Functional groups
GRAPHENE
Graphenes
Graphite
HYDROGEN
HYDROXIDES
Mechanical properties
NANOSCIENCE AND NANOTECHNOLOGY
Nitrogen
Nitrogen (Chemical element)
NITROGEN ADDITIONS
OXYGEN
Physics
Physics and Astronomy
PRECIPITATION
Quantum chemistry
RADICALS
REDUCTION
SIMULATION
Solid State Physics
Stretching
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Summary:This paper presents the results of quantum chemical modeling of chemisorption of atomic hydrogen and epoxy, carboxyl, and hydroxyl functional groups on nitrogen-doped graphene. It is shown that the substitutional nitrogen atom does not bind to adsorbing groups directly, but significantly increases the adsorption activity of neighboring carbon atoms. Mechanical stretching of doped graphene reduces the adsorption energy of all the aforementioned radicals. This reduction is significantly greater for the epoxy group than for the other functional groups. The results obtained confirm that, upon a sufficient stretching of a nitrogen-doped graphene sheet, the dissociation of molecular hydrogen and oxygen with subsequent precipitation of the resulting radicals onto graphene can be energetically favorable.
ISSN:1063-7834
1090-6460
DOI:10.1134/S106378341804008X