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Interaction between Fluorine and Graphene Vacancy Defects

  • PHYSICAL CHEMISTRY OF NANOCLUSTERS AND NANOMATERIALS
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Abstract

The results are presented from quantum-chemical simulations of the interaction between F– and FHF– ions and monovacancy and divacancy defects in graphene. The energy characteristics of fluorine chemisorption from ion associates with water molecules are determined. It is shown that the vacancies affect the parameters of chemisorption: the activation energy falls and the heat of adsorption rises, compared to those of an ordered graphene sheet. The relationship between the heat of chemisorption and the degree of fluorine coverage is studied. The characteristics of the reaction between vacancy defects and F–, FHF–, and hydroxonium ions are compared.

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ACKNOWLEDGMENTS

This work was performed on equipment at the Studies of Nanostructured, Carbon, and Superhard Materials shared resource center supported by the RF Ministry of Education and Science, agreement nos. 14.593.21.0007 and ID RFMEFI59317X0007 of August 28, 2017.

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Authors and Affiliations

  1. Technological Institute for Superhard and Novel Carbon Materials, 142190, Troitsk, Russia

    M. R. Annenkov, N. A. Lvova & D. O. Popkov

  2. Moscow Institute of Physics and Technology, 141701, Dolgoprudny, Russia

    M. R. Annenkov, N. A. Lvova & D. O. Popkov

  3. National University of Science and Technology MISIS, 119049, Moscow, Russia

    N. A. Lvova

Authors
  1. M. R. Annenkov
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  2. N. A. Lvova
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  3. D. O. Popkov
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Correspondence to M. R. Annenkov, N. A. Lvova or D. O. Popkov.

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Translated by A. Tulyabaev

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Annenkov, M.R., Lvova, N.A. & Popkov, D.O. Interaction between Fluorine and Graphene Vacancy Defects. Russ. J. Phys. Chem. 93, 889–894 (2019). https://doi.org/10.1134/S0036024419050029

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  • DOI: https://doi.org/10.1134/S0036024419050029

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