Quantum Chemical Modeling of Reactions of the Catalytic Transformation of Alkanes

Авторы: Maksimov A.L., Gyulmaliev A.M., Kadiev K.M.
Журнал: Russ. J. Phys. Chem.А
Том: 98
Год издания: 2024
Первая страница: 274
Последняя страница: 282
DOI: 10.1134/S0036024424020134
Аннотация: DFT b3lyp quantum chemistry is used to study the electronic structure of complex n-hexane with aluminosilicate clusters ZSM-5 and Н-ZSM-5 in the supermolecule model. It is established that when charge of the complex q = 0 and the environment of the Al atom has a tetrahedral structure, hydrogen abstracted from n-hexane forms H2O with an OH group from the Al environment. When the Al atom, a strong Lewis-type acid center, is in trigonal hybrid state sp2, it is capable of abstracting a hydrogen hydride ion from the isomer, which, when attached to an aluminum atom, changes its hybrid state to sp3. The speed of the hydrocracking of isomers α depending on the pore size are compared to the rate depending on electrophilicity of isomers ω, calculated via DFT b3lyp/6-311g(d,p). It is shown that dependences α on the isomer branching parameter and index of electrophilicity ω are identical, but the interpretation of the results differs. In the first case, there is a change in pore sizes; in the second, the electronic structures of the aluminosilicates and the isomers themselves change.
Добавил в систему: Захарян Елена Михайловна

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