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Computer quantum-chemical simulation of multicomponent SiO2-MexOy systems

Computer quantum-chemical simulation of multicomponent SiO2-MexOy systems

For the first time, in this work, the possibility of forming multicomponent SiO2 - Fe3O4, SiO2 MnO2 and SiO2 - CuO systems by adsorption of a metal oxide layer consisting of nanoparticles of manganese (IV) dioxide, mixed iron oxide or nanoparticles of copper (II) oxide on the surface of SiO2 microsp...

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Автори: Gvozdenko, A. A., Гвозденко, А. А., Blinov, A. V., Блинов, А. В., Yasnaya, M. A., Ясная, М. А., Golik, A. B., Голик, А. Б., Raffa, V. V., Раффа, В. В., Kramarenko, V. N., Крамаренко, В. Н., Maglakelidze, D. G., Маглакелидзе, Д. Г., Shevchenko, I. M., Шевченко, И. М.
Формат: Статья
Мова:Russian
Опубліковано: TVER STATE UNIV 2021
Предмети:
Quantum-chemical simulation
Sol-gel method
Nanocomposites
Multicomponent systems
Онлайн доступ:https://dspace.ncfu.ru/handle/20.500.12258/14834
Теги: Додати тег
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Резюме:For the first time, in this work, the possibility of forming multicomponent SiO2 - Fe3O4, SiO2 MnO2 and SiO2 - CuO systems by adsorption of a metal oxide layer consisting of nanoparticles of manganese (IV) dioxide, mixed iron oxide or nanoparticles of copper (II) oxide on the surface of SiO2 microspheres has been shown by means of a computer quantum-chemical simulation. According to the results of the scanning electron microscopy, it was found that formation of a metal oxide layer in the SiO2 -Fe3O4 sample occurred most uniformly among all the presented samples of multicomponent systems. Within the framework of quantum-chemical simulation, it was found that the most energetically favorable and stable was the interaction of SiO2 with Fe3O4 nanoparticles

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