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This article is cited in 9 scientific papers (total in 9 papers)
Graphenes
Influence of mechanical stretching on adsorption properties of nitrogen-doped graphene
I. Yu. Dolinskiia, K. P. Katinab, K. S. Grishakovab, V. S. Prudkovskiibc, N. I. Kargina, M. M. Maslovab a National Engineering Physics Institute "MEPhI", Moscow
b University of Crete, Heraklion, Greece
c Research Institute for the Development of Scientific and Educational Potential of Youth, Moscow
Abstract:
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.
Received: 05.07.2017 Revised: 15.10.2017
Citation:
I. Yu. Dolinskii, K. P. Katin, K. S. Grishakov, V. S. Prudkovskii, N. I. Kargin, M. M. Maslov, “Influence of mechanical stretching on adsorption properties of nitrogen-doped graphene”, Fizika Tverdogo Tela, 60:4 (2018), 816–820; Phys. Solid State, 60:4 (2018), 821–825
Linking options:
https://www.mathnet.ru/eng/ftt9253 https://www.mathnet.ru/eng/ftt/v60/i4/p816
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