A computational method to characterize framework aluminum in aluminosilicates

Elena García-Pérez, David Dubbeldam, Bei Liu, Berend Smit, Sofía Calero

Research output: Contribution to journalArticleAcademicpeer-review

42 Citations (Scopus)

Abstract

(Figure Presented) Aluminum sites in zeolites are difficult to locate experimentally, and hence an indirect theoretical approach is proposed that identifies the most likely positions of the aluminum atoms by matching simulation results with available experimental data. The picture shows a model unit cell of FER-type zeolite with the four distinct T-sites for aluminum in green.

Original languageEnglish
Pages (from-to)276-278
Number of pages3
JournalAngewandte Chemie - International Edition
Volume46
Issue number1-2
DOIs
Publication statusPublished - 2007
Externally publishedYes

Keywords

  • Adsorption
  • Alkanes
  • Aluminum
  • Computer chemistry
  • Zeolites

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