Quantum-chemical studies of the interaction of partially oxidized graphene-like planes with each other

Y.V. Hrebelna; E.M. Demianenko; M.I. Terets; Y.I. Sementsov; V.V. Lobanov; A.G. Grebenyuk; V.S. Kuts; S.V. Zhuravskyi; O.V. Khora; M.T. Kartel

doi:10.15330/pcss.24.2.269-277

Authors

Y.V. Hrebelna Chuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine, Kyiv, Ukraine
E.M. Demianenko Chuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine, Kyiv, Ukraine; Ningbo University of Technology, Ningbo, China
M.I. Terets Chuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine, Kyiv, Ukraine; Ningbo University of Technology, Ningbo, China
Y.I. Sementsov Chuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine, Kyiv, Ukraine; Ningbo University of Technology, Ningbo, China
V.V. Lobanov Chuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine, Kyiv, Ukraine; Ningbo University of Technology, Ningbo, China
A.G. Grebenyuk Chuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine, Kyiv, Ukraine; Ningbo University of Technology, Ningbo, China
V.S. Kuts Chuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine, Kyiv, Ukraine; Ningbo University of Technology, Ningbo, China
S.V. Zhuravskyi Chuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine, Kyiv, Ukraine; Ningbo University of Technology, Ningbo, China
O.V. Khora Chuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine, Kyiv, Ukraine; Ningbo University of Technology, Ningbo, China
M.T. Kartel Chuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine, Kyiv, Ukraine; Ningbo University of Technology, Ningbo, China

DOI:

https://doi.org/10.15330/pcss.24.2.269-277

Keywords:

oxidized graphene-like planes, chemical reaction, pirene, coronene, density functional theory method, cluster approximation

Abstract

Using the methods of quantum chemistry, the energy effects of the interaction of partially oxidized graphene-like planes with each other and the effect on this characteristic of the nature of the functional groups present in the oxidized graphene-like planes, as well as the dimensions of the graphene-like planes themselves, were clarified. It was established that the reaction between the hydroxyl and aldehyde groups of two interacting graphene-like planes is the most thermodynamically probable, regardless of the dimensions of the graphene-like planes. The reaction between two carboxyl groups of different graphene-like planes is the least thermodynamically probable. To create nanocomposites by interacting graphene-like planes with each other, it is necessary that the graphene-like planes contain hydroxyl and aldehyde groups.

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