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 journalArticlepeer-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 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.

Translated title of the contributionРаспределение алюминия в морденит-цеолитовой структуре. Новый взгляд, основанный на расчетах теории функционала плотности
Original languageEnglish
Article number122725
Number of pages11
JournalJournal of Solid State Chemistry
Volume306
DOIs
StatePublished - 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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