Abstract: 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.

Cite: 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 Scopus AN OpenAlex publication_identifier_short.sciact_ihcp_identifier_type

Original: 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 publication_identifier_short.sciact_ihcp_identifier_type

Dates:

Published print:	Sep 1, 2024
Submitted:	Oct 4, 2024
Accepted:	Nov 18, 2024
Published online:	Dec 27, 2024

Identifiers:

Web of science:	WOS:001385141200008
Scopus:	2-s2.0-85213258074
Chemical Abstracts:	2025:7705
OpenAlex:	W4405827832
publication_identifier.sciact_ihcp_identifier_type:	4425

Citing: Пока нет цитирований

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