najoNanosystems: Physics, Chemistry, MathematicsНаносистемы: физика, химия, математика2220-80542305-7971Университет ИТМОnajo-965Research ArticleGRAPHENEGRAPHENEThe adsorption properties of polycrystalline graphene: quantum-chemical simulationLvovaN. A.

Moscow, Troitsk

nlvova@tisnum.ruAnaninaO. Yu.

Zaporizhzhya

ananyina@znu.edu.uaFederal State Budgetary Institution “Technological Institute for Superhard and Novel Carbon Materials”Russian FederationZaporizhzhya National UniversityRussian Federation20141508202551148154Copyright © Lvova N.A., Ananina O.Y., 20252025Lvova N.A., Ananina O.Y.Lvova N.A., Ananina O.Y.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://nanojournal.ifmo.ru/jour/article/view/965

This study presents the results of quantum-chemical simulation of H2O, NH3, PH3, and CH4 molecules and their fragments adsorption onto graphene nanoclusters with different types of grain boundaries. We describe the molecule adsorption states on graphene and estimate the absorption energy characteristics. It is shown that the presence of grain boundaries changes the geometric and electronic parameters of grapheme, and can lead to a physical adsorption and chemisorption of molecules without dissociation, unlike in orderly graphene. Dissociative chemisorption of molecules on the grain boundaries is accompanied by some significant changes in the geometric, electronic, and energy state of graphene. The features of the energy change differences for the HOMO-LUMO of graphene with the chemisorbed dissociation fragments can be used to identify the gas molecules on graphene by their electronic spectra.

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The authors declare that there are no conflicts of interest present.