Theoretical Study of the Adsorption of Some Azoles on the Graphene Surface

Авторы: Grinevich O.I., Buryak A.K.
Журнал: Russian Journal of Physical Chemistry A
Том: 98
Номер: 1
Год издания: 2024
Издательство: Pleiades Publishing, Ltd
Местоположение издательства: Road Town, United Kingdom
Первая страница: 205
Последняя страница: 210
DOI: 10.1134/S0036024424010096
Аннотация: The adsorption of 1H-pyrazole, 1H-imidazole, and 1H-1,2,4-triazole on a homogeneous graphene surface has been studied using density functional theory. Calculated the atomic charges by the Mulliken method for individual azoles, according to which the electronic structure of 1H-imidazole with a strong dipole is the most favorable for adsorption on polarizable graphene. Lennard-Jones potential curves were constructed, from which the values of the adsorption enthalpies of the azoles were found. The electronic perturbations arising as changes in the electron density during binding to graphene are estimated. The results obtained were compared with the literature data on the nature of the adsorption of azoles on nonpolar sorbents. The need to take into account the distribution of electron density when explaining the mechanism of adsorption on the graphene surface was noted.
Добавил в систему: Гриневич Оксана Игоревна

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