Aluminum distribution in mordenite-zeolite framework. A new outlook based on density functional theory calculations

Joel Antúnez-García; D. H. Galván; Vitalii Petranovskii; Fabian N. Murrieta-Rico; Rosario I. Yocupicio-Gaxiola; Marina G. Shelyapina; Sergio Fuentes-Moyado

doi:10.1016/j.jssc.2021.122725

Aluminum distribution in mordenite-zeolite framework. A new outlook based on density functional theory calculations

Joel Antúnez-García, D. H. Galván, Vitalii Petranovskii, Fabian N. Murrieta-Rico, Rosario I. Yocupicio-Gaxiola, Marina G. Shelyapina, Sergio Fuentes-Moyado

Research output: Contribution to journal › Article › peer-review

Abstract

On the basis of the density functional theory (DFT) calculations, the successive isomorphic substitution of one to six tetrahedrally coordinated Si cations by trivalent Al was systematically studied. As a result of exploring a significant number of configurations, without using a priori assumptions, it was found that the Al atoms are accommodated according to the ground state sequence in the tetrahedral sites T_I − T_III − T_III − T_I − T_III − T_III. The results in the general show: a) Al cations preferentially occupy T_III positions, b) the distribution of cations in the framework does not violate Löwenstein's rule, c) the distribution of cations in the framework does not satisfy Dempsey's rule, and d) only one Al cation is found per ζ-cage.

Translated title of the contribution	Распределение алюминия в морденит-цеолитовой структуре. Новый взгляд, основанный на расчетах теории функционала плотности
Original language	English
Article number	122725
Number of pages	11
Journal	Journal of Solid State Chemistry
Volume	306
DOIs	https://doi.org/10.1016/j.jssc.2021.122725
State	Published - Feb 2022

Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics
Ceramics and Composites
Materials Chemistry
Inorganic Chemistry
Physical and Theoretical Chemistry

Keywords

Density functional theory (DFT)
Löweinstein rule
Mordenite
THERMAL-STABILITY
CRYSTALLIZATION
CRYSTAL-STRUCTURE
AB-INITIO
SILICON
TETRAHEDRAL SITES
SI-29
AL-O
SPACE-GROUP
Lo euroweinstein rule
ALUMINOSILICATE FRAMEWORK

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10.1016/j.jssc.2021.122725

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@article{295633cec634490995b5b47940df325e,

title = "Aluminum distribution in mordenite-zeolite framework. A new outlook based on density functional theory calculations",

abstract = "On the basis of the density functional theory (DFT) calculations, the successive isomorphic substitution of one to six tetrahedrally coordinated Si cations by trivalent Al was systematically studied. As a result of exploring a significant number of configurations, without using a priori assumptions, it was found that the Al atoms are accommodated according to the ground state sequence in the tetrahedral sites TI − TIII − TIII − TI − TIII − TIII. The results in the general show: a) Al cations preferentially occupy TIII positions, b) the distribution of cations in the framework does not violate L{\"o}wenstein's rule, c) the distribution of cations in the framework does not satisfy Dempsey's rule, and d) only one Al cation is found per ζ-cage.",

keywords = "цеолиты, квантовая химия, катализаторы, Density functional theory (DFT), L{\"o}weinstein rule, Mordenite, THERMAL-STABILITY, CRYSTALLIZATION, CRYSTAL-STRUCTURE, AB-INITIO, SILICON, TETRAHEDRAL SITES, SI-29, AL-O, SPACE-GROUP, Lo euroweinstein rule, ALUMINOSILICATE FRAMEWORK",

author = "Joel Ant{\'u}nez-Garc{\'i}a and Galv{\'a}n, {D. H.} and Vitalii Petranovskii and Murrieta-Rico, {Fabian N.} and Yocupicio-Gaxiola, {Rosario I.} and Shelyapina, {Marina G.} and Sergio Fuentes-Moyado",

note = "Publisher Copyright: {\textcopyright} 2021 Elsevier Inc.",

year = "2022",

month = feb,

doi = "10.1016/j.jssc.2021.122725",

language = "English",

volume = "306",

journal = "Journal of Solid State Chemistry",

issn = "0022-4596",

publisher = "Elsevier",

}

Aluminum distribution in mordenite-zeolite framework. A new outlook based on density functional theory calculations. / Antúnez-García, Joel; Galván, D. H.; Petranovskii, Vitalii; Murrieta-Rico, Fabian N.; Yocupicio-Gaxiola, Rosario I.; Shelyapina, Marina G.; Fuentes-Moyado, Sergio.

In: Journal of Solid State Chemistry, Vol. 306, 122725, 02.2022.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - Aluminum distribution in mordenite-zeolite framework. A new outlook based on density functional theory calculations

AU - Antúnez-García, Joel

AU - Galván, D. H.

AU - Petranovskii, Vitalii

AU - Murrieta-Rico, Fabian N.

AU - Yocupicio-Gaxiola, Rosario I.

AU - Shelyapina, Marina G.

AU - Fuentes-Moyado, Sergio

PY - 2022/2

Y1 - 2022/2

N2 - On the basis of the density functional theory (DFT) calculations, the successive isomorphic substitution of one to six tetrahedrally coordinated Si cations by trivalent Al was systematically studied. As a result of exploring a significant number of configurations, without using a priori assumptions, it was found that the Al atoms are accommodated according to the ground state sequence in the tetrahedral sites TI − TIII − TIII − TI − TIII − TIII. The results in the general show: a) Al cations preferentially occupy TIII positions, b) the distribution of cations in the framework does not violate Löwenstein's rule, c) the distribution of cations in the framework does not satisfy Dempsey's rule, and d) only one Al cation is found per ζ-cage.

AB - On the basis of the density functional theory (DFT) calculations, the successive isomorphic substitution of one to six tetrahedrally coordinated Si cations by trivalent Al was systematically studied. As a result of exploring a significant number of configurations, without using a priori assumptions, it was found that the Al atoms are accommodated according to the ground state sequence in the tetrahedral sites TI − TIII − TIII − TI − TIII − TIII. The results in the general show: a) Al cations preferentially occupy TIII positions, b) the distribution of cations in the framework does not violate Löwenstein's rule, c) the distribution of cations in the framework does not satisfy Dempsey's rule, and d) only one Al cation is found per ζ-cage.

KW - цеолиты

KW - квантовая химия

KW - катализаторы

KW - Density functional theory (DFT)

KW - Löweinstein rule

KW - Mordenite

KW - THERMAL-STABILITY

KW - CRYSTALLIZATION

KW - CRYSTAL-STRUCTURE

KW - AB-INITIO

KW - SILICON

KW - TETRAHEDRAL SITES

KW - SI-29

KW - AL-O

KW - SPACE-GROUP

KW - Lo euroweinstein rule

KW - ALUMINOSILICATE FRAMEWORK

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UR - https://www.mendeley.com/catalogue/b01c1d46-3e28-3dbf-aa7b-23e47e3cf866/

U2 - 10.1016/j.jssc.2021.122725

DO - 10.1016/j.jssc.2021.122725

M3 - Article

AN - SCOPUS:85119428833

VL - 306

JO - Journal of Solid State Chemistry

JF - Journal of Solid State Chemistry

SN - 0022-4596

M1 - 122725

ER -

Aluminum distribution in mordenite-zeolite framework. A new outlook based on density functional theory calculations

Abstract

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Keywords

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