A Novel Approach to the Extraction of Clusters from ZSM-5 Zeolite for Quantum-Chemical Search for Zn2+ Cation-Exchange Sites

A Novel Approach to the Extraction of Clusters from ZSM-5 Zeolite for Quantum-Chemical Search for Zn2+ Cation-Exchange Sites Научная публикация

Журнал

Petroleum Chemistry
ISSN: 0965-5441 , E-ISSN: 1531-8532

Вых. Данные

Год: 2024, Том: 64, Номер: 9, Страницы: 1085-1095 Страниц : 11 DOI: 10.1134/s0965544124080012

Ключевые слова

zeolite, ZSM-5, zinc, molecular graph, clusters, DFT, ONIOM

Авторы

Koveza V.A. ¹ , Giliazutdinova A.S. ¹ , Potapenko O.V. ¹

Организации

1	Center of New Chemical Technologies, Omsk Branch, Federal Research Center Boreskov Institute of Catalysis, Siberian Branch, Russian Academy of Sciences, Omsk, 644040 Russia

Информация о финансировании (1)

Министерство науки и высшего образования Российской Федерации

FWUR-2024-0039

This paper proposes a novel approach to the extraction of cluster structures from a ZSM-5 zeolite lattice. The approach involves transforming the zeolite crystalline structure into a directed molecular graph followed by identifying cycles from which cluster structures are generated. One advantage of this approach is the complete similarity of the resultant cluster structures at equal input data, making the DBSCAN clustering method applicable to the identification of unique structures. Furthermore, this approach is effective in identifying the active and extended regions within a multilevel ONIOM model for subsequent quantum-chemical calculations. Finally, the proposed approach makes it possible to automate the extraction of cluster structures from ZSM-5 crystals and to select the most important structures for further analysis. To validate its efficiency, the novel approach was applied to identify the most probable location of Zn2+ cation-exchange sites in ZSM-5.

Koveza V.A. , Giliazutdinova A.S. , Potapenko O.V.
A Novel Approach to the Extraction of Clusters from ZSM-5 Zeolite for Quantum-Chemical Search for Zn2+ Cation-Exchange Sites
Petroleum Chemistry. 2024. V.64. N9. P.1085-1095. DOI: 10.1134/s0965544124080012 WOS РИНЦ OpenAlex

Ковеза В.А. , Гилязутдинова А.C. , Потапенко О.В.
Разработка нового подхода к выделению кластерных структур цеолита ZSM-5 для поиска Zn2+ катионообменных центров методами квантовой химии
Современные молекулярные сита. 2024. Т.6. №2. С.25-35. DOI: 10.53392/27130304_2024_6_2_25 РИНЦ

Поступила в редакцию:	4 окт. 2024 г.
Принята к публикации:	18 нояб. 2024 г.
Опубликована в печати:	27 дек. 2024 г.

Web of science:	WOS:001385141200008
РИНЦ:	79026750
OpenAlex:	W4405827832

БД	Цитирований
OpenAlex	1